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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:00:33 UTC

Update Date

2023-02-21 17:30:14 UTC

HMDB ID

HMDB0060804

Secondary Accession Numbers

HMDB60804

Metabolite Identification

Common Name

8-Hydroxythioguanine

Description

8-Hydroxythioguanine belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. Azathioprine is a purine analogue immunosuppressive drug. 8-Hydroxythioguanine is a metabolite of azathioprine. 8-Hydroxythioguanine is a very strong basic compound (based on its pKa). 8-hydroxythioguanine can be biosynthesized from mercaptopurine; which is mediated by the enzyme aldehyde oxidase. In humans, 8-hydroxythioguanine is involved in mercaptopurine metabolism pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1    2    3    7                                                  
CONECT    2    1    8    9                                                  
CONECT    3    1   10   12                                                  
CONECT    4    6    8   10                                                  
CONECT    5    7    9   11                                                  
CONECT    6    4                                                            
CONECT    7    1    5                                                       
CONECT    8    2    4                                                       
CONECT    9    2    5                                                       
CONECT   10    3    4                                                       
CONECT   11    5                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅H₅N₅OS

Average Molecular Weight

183.191

Monoisotopic Molecular Weight

183.021480497

IUPAC Name

2-imino-6-sulfanyl-3,9-dihydro-2H-purin-8-ol

Traditional Name

2-imino-6-sulfanyl-3,9-dihydropurin-8-ol

CAS Registry Number

88550-56-5

SMILES

OC1=NC2=C(N1)NC(=N)N=C2S

InChI Identifier

InChI=1S/C5H5N5OS/c6-4-8-2-1(3(12)10-4)7-5(11)9-2/h(H5,6,7,8,9,10,11,12)

InChI Key

TWLCFFLQLXBKAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purinones

Alternative Parents

Substituents

Purinethione
Purinone
Aminopyrimidine
Pyrimidinethione
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.44	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.41	ChemAxon
pKa (Strongest Basic)	6.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	97.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.19 m³·mol⁻¹	ChemAxon
Polarizability	16.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.333	31661259
DarkChem	[M-H]-	135.751	31661259
DeepCCS	[M+H]+	134.765	30932474
DeepCCS	[M-H]-	132.424	30932474
DeepCCS	[M-2H]-	168.146	30932474
DeepCCS	[M+Na]+	142.797	30932474
AllCCS	[M+H]+	138.1	32859911
AllCCS	[M+H-H2O]+	133.7	32859911
AllCCS	[M+NH4]+	142.1	32859911
AllCCS	[M+Na]+	143.3	32859911
AllCCS	[M-H]-	132.8	32859911
AllCCS	[M+Na-2H]-	133.5	32859911
AllCCS	[M+HCOO]-	134.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.7 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0178 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	682.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	416.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	36.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	272.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	255.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	764.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	60.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	817.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	745.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	422.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	473.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxythioguanine	OC1=NC2=C(N1)NC(=N)N=C2S	3612.4	Standard polar	33892256
8-Hydroxythioguanine	OC1=NC2=C(N1)NC(=N)N=C2S	2504.2	Standard non polar	33892256
8-Hydroxythioguanine	OC1=NC2=C(N1)NC(=N)N=C2S	2632.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxythioguanine,1TMS,isomer #1	C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S	2395.1	Semi standard non polar	33892256
8-Hydroxythioguanine,1TMS,isomer #2	C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)[NH]2	2346.8	Semi standard non polar	33892256
8-Hydroxythioguanine,1TMS,isomer #3	C[Si](C)(C)N1C(O)=NC2=C1[NH]C(=N)N=C2S	2318.9	Semi standard non polar	33892256
8-Hydroxythioguanine,1TMS,isomer #4	C[Si](C)(C)N1C(=N)N=C(S)C2=C1[NH]C(O)=N2	2339.9	Semi standard non polar	33892256
8-Hydroxythioguanine,1TMS,isomer #5	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)[NH]1	2397.4	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C	2269.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C	2210.3	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #1	C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C	3414.9	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2321.4	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2378.1	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2832.2	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	2373.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	2330.1	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #2	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	2872.3	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S	2328.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S	2315.1	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S	2852.8	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #4	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C	2365.7	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #4	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C	2253.1	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #4	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C	2858.2	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]1	2278.7	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]1	2408.7	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]1	3251.9	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #6	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]2	2273.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #6	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]2	2406.8	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #6	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]2	3264.5	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #7	C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C	2225.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #7	C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C	2293.9	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #7	C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C	3278.7	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #8	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	2254.5	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #8	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	2435.3	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #8	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	2861.1	Standard polar	33892256
8-Hydroxythioguanine,2TMS,isomer #9	C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S	2292.2	Semi standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #9	C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S	2393.5	Standard non polar	33892256
8-Hydroxythioguanine,2TMS,isomer #9	C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S	2848.0	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	2257.3	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	2365.3	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]1	3178.5	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2300.0	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2473.6	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #10	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2701.7	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	2253.6	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	2344.6	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #2	C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	3165.5	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C	2249.7	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C	2278.8	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C	3241.2	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2261.2	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2491.6	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2727.4	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #5	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2308.3	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #5	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2386.3	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #5	C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2699.4	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #6	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S	2331.2	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #6	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S	2405.8	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #6	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S	2700.3	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	2198.2	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	2485.4	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #7	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N2	3041.7	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #8	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2264.4	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #8	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2529.4	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #8	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C	2965.0	Standard polar	33892256
8-Hydroxythioguanine,3TMS,isomer #9	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C	2248.7	Semi standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #9	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C	2471.1	Standard non polar	33892256
8-Hydroxythioguanine,3TMS,isomer #9	C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C	3074.2	Standard polar	33892256
8-Hydroxythioguanine,4TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2240.1	Semi standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2455.0	Standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N2	2950.7	Standard polar	33892256
8-Hydroxythioguanine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2294.5	Semi standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2391.4	Standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #2	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2874.2	Standard polar	33892256
8-Hydroxythioguanine,4TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	2304.8	Semi standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	2396.9	Standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C	2967.7	Standard polar	33892256
8-Hydroxythioguanine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2328.3	Semi standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2450.1	Standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #4	C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2639.5	Standard polar	33892256
8-Hydroxythioguanine,4TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2301.1	Semi standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2545.4	Standard non polar	33892256
8-Hydroxythioguanine,4TMS,isomer #5	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C	2799.6	Standard polar	33892256
8-Hydroxythioguanine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2350.1	Semi standard non polar	33892256
8-Hydroxythioguanine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2428.8	Standard non polar	33892256
8-Hydroxythioguanine,5TMS,isomer #1	C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C(N([Si](C)(C)C)C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C	2685.9	Standard polar	33892256
8-Hydroxythioguanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S	2615.0	Semi standard non polar	33892256
8-Hydroxythioguanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)[NH]2	2563.7	Semi standard non polar	33892256
8-Hydroxythioguanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1[NH]C(=N)N=C2S	2592.9	Semi standard non polar	33892256
8-Hydroxythioguanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=N)N=C(S)C2=C1[NH]C(O)=N2	2601.0	Semi standard non polar	33892256
8-Hydroxythioguanine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)[NH]1	2640.3	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C	2713.6	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C	2673.6	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C	3510.7	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	2808.5	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	2785.4	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	2944.1	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	2804.3	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	2728.4	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	3029.7	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2804.2	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2747.7	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2946.7	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C	2810.5	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C	2688.3	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C	2999.4	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]1	2789.6	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]1	2868.8	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]1	3292.7	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]2	2779.5	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]2	2866.4	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]2	3265.1	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	2771.1	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	2744.2	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3362.8	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	2743.7	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	2841.1	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	3000.3	Standard polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2819.7	Semi standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2818.0	Standard non polar	33892256
8-Hydroxythioguanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2932.6	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	2844.9	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	2993.3	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]1	3304.1	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	2908.0	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	2958.8	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	2885.1	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	2948.3	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	3262.5	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2917.6	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2951.8	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3372.8	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	2871.9	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	3102.1	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	2989.0	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	2885.8	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	2994.9	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	2946.3	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2952.4	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	3036.6	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S	2937.8	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	2898.0	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	3091.9	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N2	3185.5	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	2962.2	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	3152.0	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C	3073.1	Standard polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	2954.9	Semi standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3081.7	Standard non polar	33892256
8-Hydroxythioguanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	3181.8	Standard polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	3023.1	Semi standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	3210.7	Standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2	3183.8	Standard polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3049.7	Semi standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3146.4	Standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3107.6	Standard polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	3101.7	Semi standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	3175.2	Standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S[Si](C)(C)C(C)(C)C	3181.8	Standard polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3064.1	Semi standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3259.7	Standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3000.8	Standard polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	3130.1	Semi standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	3295.5	Standard non polar	33892256
8-Hydroxythioguanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O)=N2)N1[Si](C)(C)C(C)(C)C	3068.0	Standard polar	33892256
8-Hydroxythioguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3253.2	Semi standard non polar	33892256
8-Hydroxythioguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3325.2	Standard non polar	33892256
8-Hydroxythioguanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N2)N1[Si](C)(C)C(C)(C)C	3090.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-5900000000-56d5db075aa7e569e7ca	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (1 TMS) - 70eV, Positive	splash10-00ec-5940000000-54b4f91f79057b84c61f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Positive-QTOF	splash10-001i-0900000000-9706f696d6be973441f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Positive-QTOF	splash10-001i-0900000000-f8af21c55bc43a6891f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Positive-QTOF	splash10-053u-9500000000-e33e6883a1ccca72cffa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Negative-QTOF	splash10-001i-0900000000-d6e57593898e001d104f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Negative-QTOF	splash10-001j-2900000000-7eff9d90995adaa784fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Negative-QTOF	splash10-0002-9300000000-8d7f3c7fb4dc6c5d0fd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Positive-QTOF	splash10-001i-0900000000-2a19e25e62b1e1036805	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Positive-QTOF	splash10-001i-0900000000-70be30c88fb69703d834	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Positive-QTOF	splash10-01ox-5900000000-903d54d9eadc6f4f0c2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Negative-QTOF	splash10-001j-0900000000-b7d955affa78db88f361	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Negative-QTOF	splash10-052b-4900000000-3e5246b6c7e62119c24d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Negative-QTOF	splash10-0pbc-9300000000-b2340db7bc711156f5d9	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Mercaptopurine Action Pathway		Not Available
Mercaptopurine Metabolism Pathway		Not Available
Thioguanine Action Pathway		Not Available
Azathioprine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10442362

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 8-Hydroxythioguanine (HMDB0060804)

MOL for HMDB0060804 (8-Hydroxythioguanine)

3D MOL for HMDB0060804 (8-Hydroxythioguanine)

3D SDF for HMDB0060804 (8-Hydroxythioguanine)

3D-SDF for HMDB0060804 (8-Hydroxythioguanine)

PDB for HMDB0060804 (8-Hydroxythioguanine)

3D PDB for HMDB0060804 (8-Hydroxythioguanine)

SMILES for HMDB0060804 (8-Hydroxythioguanine)

INCHI for HMDB0060804 (8-Hydroxythioguanine)

Structure for HMDB0060804 (8-Hydroxythioguanine)

3D Structure for HMDB0060804 (8-Hydroxythioguanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra