Hmdb loader

Showing metabocard for 8-Hydroxythioguanine (HMDB0060804)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:00:33 UTC
Update Date2023-02-21 17:30:14 UTC
HMDB IDHMDB0060804
Secondary Accession Numbers
  • HMDB60804
Metabolite Identification
Common Name8-Hydroxythioguanine
Description8-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
Data?1677000614
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060804 (8-Hydroxythioguanine)


  Mrv0541 07041312002D          

 12 13  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060804 (8-Hydroxythioguanine)

HMDB0060804
     RDKit          3D
8-Hydroxythioguanine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.2178   -1.2502   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.6402    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.7086    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.3896    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    3.1711    0.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.7131    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.0966    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.0012    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -0.0480    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.0598    0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.6558    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -1.3035    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -2.2732   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.7569   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    0.8299    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -2.0803    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.3536   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 11  6  2  0
  1 13  1  0
  5 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
M  END
Download

3D SDF for HMDB0060804 (8-Hydroxythioguanine)


  Mrv0541 07041312002D          

 12 13  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060804

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C5H5N5OS

> <MOLECULAR_WEIGHT>
183.191

> <EXACT_MASS>
183.021480497

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.734781085407555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.44428024299999996

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.02047843969606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.40994824269783

> <JCHEM_PKA_STRONGEST_BASIC>
6.559456842097367

> <JCHEM_POLAR_SURFACE_AREA>
97.15

> <JCHEM_REFRACTIVITY>
56.1871

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-6-sulfanyl-3,9-dihydropurin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060804 (8-Hydroxythioguanine)

HMDB0060804
     RDKit          3D
8-Hydroxythioguanine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.2178   -1.2502   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.6402    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.7086    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.3896    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    3.1711    0.3912 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.7131    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.0966    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.0012    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -0.0480    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.0598    0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.6558    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -1.3035    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -2.2732   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.7569   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    0.8299    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -2.0803    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.3536   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 11  6  2  0
  1 13  1  0
  5 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
M  END
Download

PDB for HMDB0060804 (8-Hydroxythioguanine)

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
Download

3D PDB for HMDB0060804 (8-Hydroxythioguanine)

COMPND    HMDB0060804
HETATM    1  N1  UNL     1      -3.218  -1.250  -0.130  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.087  -0.640   0.010  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.065   0.709   0.111  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.914   1.390   0.258  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.892   3.171   0.391  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.303   0.713   0.311  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.572   1.097   0.446  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.339  -0.001   0.430  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.740  -0.048   0.545  1.00  0.00           O  
HETATM   10  N4  UNL     1       1.529  -1.060   0.284  1.00  0.00           N  
HETATM   11  C5  UNL     1       0.254  -0.656   0.206  1.00  0.00           C  
HETATM   12  N5  UNL     1      -0.916  -1.303   0.060  1.00  0.00           N  
HETATM   13  H1  UNL     1      -3.238  -2.273  -0.207  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.519   3.757  -0.744  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.253   0.830   0.461  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.796  -2.080   0.232  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.937  -2.354  -0.019  1.00  0.00           H  
CONECT    1    2    2   13
CONECT    2    3   12
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   14
CONECT    6    7   11   11
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   15
CONECT   10   11   16
CONECT   11   12
CONECT   12   17
END
Download

SMILES for HMDB0060804 (8-Hydroxythioguanine)

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

INCHI for HMDB0060804 (8-Hydroxythioguanine)

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)
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H5N5OS
Average Molecular Weight183.191
Monoisotopic Molecular Weight183.021480497
IUPAC Name2-imino-6-sulfanyl-3,9-dihydro-2H-purin-8-ol
Traditional Name2-imino-6-sulfanyl-3,9-dihydropurin-8-ol
CAS Registry Number88550-56-5
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 KeyTWLCFFLQLXBKAP-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurinones
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP0.67ALOGPS
logP0.44ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.41ChemAxon
pKa (Strongest Basic)6.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area97.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.19 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.33331661259
DarkChem[M-H]-135.75131661259
DeepCCS[M+H]+134.76530932474
DeepCCS[M-H]-132.42430932474
DeepCCS[M-2H]-168.14630932474
DeepCCS[M+Na]+142.79730932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.332859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-HydroxythioguanineOC1=NC2=C(N1)NC(=N)N=C2S3612.4Standard polar33892256
8-HydroxythioguanineOC1=NC2=C(N1)NC(=N)N=C2S2504.2Standard non polar33892256
8-HydroxythioguanineOC1=NC2=C(N1)NC(=N)N=C2S2632.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Hydroxythioguanine,1TMS,isomer #1C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S2395.1Semi standard non polar33892256
8-Hydroxythioguanine,1TMS,isomer #2C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)[NH]22346.8Semi standard non polar33892256
8-Hydroxythioguanine,1TMS,isomer #3C[Si](C)(C)N1C(O)=NC2=C1[NH]C(=N)N=C2S2318.9Semi standard non polar33892256
8-Hydroxythioguanine,1TMS,isomer #4C[Si](C)(C)N1C(=N)N=C(S)C2=C1[NH]C(O)=N22339.9Semi standard non polar33892256
8-Hydroxythioguanine,1TMS,isomer #5C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)[NH]12397.4Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #1C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C2269.1Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #1C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C2210.3Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #1C[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C3414.9Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2321.4Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2378.1Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2832.2Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]12373.1Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]12330.1Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]12872.3Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S2328.1Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S2315.1Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S2852.8Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #4C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C2365.7Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #4C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C2253.1Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #4C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C2858.2Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]12278.7Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]12408.7Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)[NH]13251.9Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #6C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]22273.1Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #6C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]22406.8Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #6C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)[NH]23264.5Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #7C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C2225.1Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #7C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C2293.9Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #7C[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C3278.7Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #8C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N22254.5Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #8C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N22435.3Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #8C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O)=N22861.1Standard polar33892256
8-Hydroxythioguanine,2TMS,isomer #9C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S2292.2Semi standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #9C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S2393.5Standard non polar33892256
8-Hydroxythioguanine,2TMS,isomer #9C[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C)C(=N)N=C2S2848.0Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]12257.3Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]12365.3Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O[Si](C)(C)C)=N2)[NH]13178.5Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C2300.0Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C2473.6Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #10C[Si](C)(C)N=C1N=C(S)C2=C(N([Si](C)(C)C)C(O)=N2)N1[Si](C)(C)C2701.7Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #2C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C2253.6Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #2C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C2344.6Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #2C[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C3165.5Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C2249.7Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C2278.8Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S[Si](C)(C)C)N1[Si](C)(C)C3241.2Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N22261.2Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N22491.6Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C)C(O[Si](C)(C)C)=N22727.4Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #5C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C2308.3Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #5C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C2386.3Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #5C[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C)=N2)N1[Si](C)(C)C2699.4Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #6C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S2331.2Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #6C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S2405.8Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #6C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S2700.3Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #7C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N22198.2Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #7C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N22485.4Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #7C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]1)N([Si](C)(C)C)C(O)=N23041.7Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #8C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2264.4Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #8C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2529.4Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #8C[Si](C)(C)N=C1N=C(S[Si](C)(C)C)C2=C([NH]C(O)=N2)N1[Si](C)(C)C2965.0Standard polar33892256
8-Hydroxythioguanine,3TMS,isomer #9C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C2248.7Semi standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #9C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C2471.1Standard non polar33892256
8-Hydroxythioguanine,3TMS,isomer #9C[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C)C2=C1N=C(O)N2[Si](C)(C)C3074.2Standard polar33892256
8-Hydroxythioguanine,4TMS,isomer #1C[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)=N22240.1Semi standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #1C[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)=N22455.0Standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #1C[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)=N22950.7Standard polar33892256
8-Hydroxythioguanine,4TMS,isomer #2C[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)C2294.5Semi standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #2C[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)C2391.4Standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #2C[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)C2874.2Standard polar33892256
8-Hydroxythioguanine,4TMS,isomer #3C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C2304.8Semi standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #3C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C2396.9Standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #3C[Si](C)(C)OC1=NC2=C(N1[Si](C)(C)C)N([Si](C)(C)C)C(=N)N=C2S[Si](C)(C)C2967.7Standard polar33892256
8-Hydroxythioguanine,4TMS,isomer #4C[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)C2328.3Semi standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #4C[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)C2450.1Standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #4C[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)C2639.5Standard polar33892256
8-Hydroxythioguanine,4TMS,isomer #5C[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)C2301.1Semi standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #5C[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)C2545.4Standard non polar33892256
8-Hydroxythioguanine,4TMS,isomer #5C[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)C2799.6Standard polar33892256
8-Hydroxythioguanine,5TMS,isomer #1C[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)C2350.1Semi standard non polar33892256
8-Hydroxythioguanine,5TMS,isomer #1C[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)C2428.8Standard non polar33892256
8-Hydroxythioguanine,5TMS,isomer #1C[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)C2685.9Standard polar33892256
8-Hydroxythioguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S2615.0Semi standard non polar33892256
8-Hydroxythioguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)[NH]22563.7Semi standard non polar33892256
8-Hydroxythioguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1[NH]C(=N)N=C2S2592.9Semi standard non polar33892256
8-Hydroxythioguanine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)N=C(S)C2=C1[NH]C(O)=N22601.0Semi standard non polar33892256
8-Hydroxythioguanine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)[NH]12640.3Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C2713.6Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C2673.6Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)[NH]C(=N)N=C2S[Si](C)(C)C(C)(C)C3510.7Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C2808.5Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C2785.4Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O)=N2)N1[Si](C)(C)C(C)(C)C2944.1Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]12804.3Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]12728.4Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]C(O[Si](C)(C)C(C)(C)C)=N2)[NH]13029.7Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2804.2Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2747.7Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2946.7Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C2810.5Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C2688.3Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=NC2=C([NH]C(=N)N=C2S)N1[Si](C)(C)C(C)(C)C2999.4Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]12789.6Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]12868.8Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(S[Si](C)(C)C(C)(C)C)C2=C([NH]C(O)=N2)[NH]13292.7Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]22779.5Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]22866.4Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)SC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C(O)[NH]23265.1Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C2771.1Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C2744.2Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)SC1=NC(=N)[NH]C2=C1N=C(O)N2[Si](C)(C)C(C)(C)C3362.8Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N22743.7Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N22841.1Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N=C1N=C(S)C2=C([NH]1)N([Si](C)(C)C(C)(C)C)C(O)=N23000.3Standard polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2819.7Semi standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2818.0Standard non polar33892256
8-Hydroxythioguanine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1C(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C(=N)N=C2S2932.6Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #1CC(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]12844.9Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #1CC(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]12993.3Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #1CC(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]13304.1Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #10CC(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)C2908.0Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #10CC(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)C3087.5Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #10CC(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)C2958.8Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #2CC(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)C2885.1Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #2CC(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)C2948.3Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #2CC(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)C3262.5Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #3CC(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)C2917.6Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #3CC(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)C2951.8Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #3CC(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)C3372.8Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #4CC(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)=N22871.9Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #4CC(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)=N23102.1Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #4CC(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)=N22989.0Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #5CC(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)C2885.8Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #5CC(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)C2994.9Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #5CC(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)C2946.3Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #6CC(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=C2S2952.4Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #6CC(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=C2S3036.6Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #6CC(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=C2S2937.8Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #7CC(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)=N22898.0Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #7CC(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)=N23091.9Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #7CC(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)=N23185.5Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #8CC(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)C2962.2Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #8CC(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)C3152.0Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #8CC(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)C3073.1Standard polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #9CC(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)C2954.9Semi standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #9CC(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)C3081.7Standard non polar33892256
8-Hydroxythioguanine,3TBDMS,isomer #9CC(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)C3181.8Standard polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #1CC(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)=N23023.1Semi standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #1CC(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)=N23210.7Standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #1CC(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)=N23183.8Standard polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #2CC(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)C3049.7Semi standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #2CC(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)C3146.4Standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #2CC(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)C3107.6Standard polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #3CC(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)C3101.7Semi standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #3CC(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)C3175.2Standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #3CC(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)C3181.8Standard polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #4CC(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)C3064.1Semi standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #4CC(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)C3259.7Standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #4CC(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)C3000.8Standard polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #5CC(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)C3130.1Semi standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #5CC(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)C3295.5Standard non polar33892256
8-Hydroxythioguanine,4TBDMS,isomer #5CC(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)C3068.0Standard polar33892256
8-Hydroxythioguanine,5TBDMS,isomer #1CC(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)C3253.2Semi standard non polar33892256
8-Hydroxythioguanine,5TBDMS,isomer #1CC(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)C3325.2Standard non polar33892256
8-Hydroxythioguanine,5TBDMS,isomer #1CC(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)C3090.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-5900000000-56d5db075aa7e569e7ca2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (1 TMS) - 70eV, Positivesplash10-00ec-5940000000-54b4f91f79057b84c61f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxythioguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Positive-QTOFsplash10-001i-0900000000-9706f696d6be973441f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Positive-QTOFsplash10-001i-0900000000-f8af21c55bc43a6891f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Positive-QTOFsplash10-053u-9500000000-e33e6883a1ccca72cffa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Negative-QTOFsplash10-001i-0900000000-d6e57593898e001d104f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Negative-QTOFsplash10-001j-2900000000-7eff9d90995adaa784fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Negative-QTOFsplash10-0002-9300000000-8d7f3c7fb4dc6c5d0fd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Positive-QTOFsplash10-001i-0900000000-2a19e25e62b1e10368052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Positive-QTOFsplash10-001i-0900000000-70be30c88fb69703d8342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Positive-QTOFsplash10-01ox-5900000000-903d54d9eadc6f4f0c2c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 10V, Negative-QTOFsplash10-001j-0900000000-b7d955affa78db88f3612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 20V, Negative-QTOFsplash10-052b-4900000000-3e5246b6c7e62119c24d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxythioguanine 40V, Negative-QTOFsplash10-0pbc-9300000000-b2340db7bc711156f5d92021-10-12Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10442362
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available