Metabolite 6-Mercaptopurine riboside
- Name
- 6-Mercaptopurine riboside
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 46S541971T
- CAS number
- Not Available
- Weight
- Average: 284.292
Monoisotopic: 284.057925582 - Chemical Formula
- C10H12N4O4S
- InChI Key
- NKGPJODWTZCHGF-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolane-3,4-diol
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S
- Reactions
- Mercaptopurine 6-Thioinosine 5'-monophosphate
- 6-Thioinosine 5'-monophosphate Thioxanthine monophosphate
- Thioxanthine monophosphate Thioguanosine monophosphate
- Thioguanosine monophosphate Methyl-thioguanosine monophosphate
- Thioguanosine monophosphate Thioguanosine diphosphate
- Thioguanosine diphosphate Thioguanosine triphosphate
- Thioguanosine diphosphate Thiodeoxyguanosine diphosphate
- Thiodeoxyguanosine diphosphate Thiodeoxyguanosine triphosphate
- Thioxanthine monophosphate Thioguanosine monophosphate
- 6-Thioinosine 5'-monophosphate Methyl-thioinosine 5'-monophospate
- 6-Thioinosine 5'-monophosphate 6-Mercaptopurine riboside
- 6-Mercaptopurine riboside 6-Methylmercaptopurine-riboside
- 6-Methylmercaptopurine-riboside Methyl-thioinosine 5'-monophospate
- 6-Mercaptopurine riboside 6-Methylmercaptopurine-riboside
- 6-Thioinosine 5'-monophosphate Thioxanthine monophosphate
- Mercaptopurine 6-Thioinosine 5'-monophosphate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.9243862 predictedDarkChem Lite v0.1.0 [M-H]- 170.8954862 predictedDarkChem Lite v0.1.0 [M-H]- 149.20749 predictedDeepCCS 1.0 (2019) [M+H]+ 172.1353862 predictedDarkChem Lite v0.1.0 [M+H]+ 171.9868862 predictedDarkChem Lite v0.1.0 [M+H]+ 151.60307 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.5131862 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.5750862 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.17207 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060791
- ChemSpider
- 588909
- ChEMBL
- CHEMBL448290
- ZINC
- ZINC000004217548
- Predicted Properties
Property Value Source Water Solubility 4.85 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 7.44 Chemaxon pKa (Strongest Basic) -0.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 113.52 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.5 m3·mol-1 Chemaxon Polarizability 26.82 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon