Metabolite 6-thioguanine monophosphate
- Name
- 6-thioguanine monophosphate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 379.28
Monoisotopic: 379.035155983 - Chemical Formula
- C10H14N5O7PS
- InChI Key
- KKXKRNQZAXJSED-BQGLTYQTSA-N
- InChI
- InChI=1S/C10H14N5O7PS/c11-10-13-6-2(7(24)14-10)12-1-15(6)8-4(17)3(16)5(22-8)9(18)23(19,20)21/h1,3-5,8-9,16-18H,(H2,19,20,21)(H3,11,13,14,24)/t3?,4?,5-,8+,9?/m0/s1
- IUPAC Name
- {[(2S,5R)-5-(2-amino-6-sulfanyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}phosphonic acid
- SMILES
- NC1=NC2=C(N=CN2[C@@H]2O[C@H](C(O)P(O)(O)=O)C(O)C2O)C(S)=N1
- Reactions
- Azathioprine 6-Mercaptopurine
- 6-Mercaptopurine 6-thiouric acid
- 6-Mercaptopurine 6-methylmercaptopurine
- 6-Mercaptopurine 6-Thiosine 5'-monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-thioinosine triphosphate 6-methylthioinosine triphosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-Thiosine 5'-monophosphate 6-thioxanthylic acid
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- Thioguanine diphosphate Thioguanine triphosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- Azathioprine 6-Mercaptopurine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.02873 predictedDeepCCS 1.0 (2019) [M+H]+ 175.4243 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.05673 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.21 mg/mL ALOGPS logP -1.2 ALOGPS logP -3 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) 0.88 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 197.07 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.56 m3·mol-1 Chemaxon Polarizability 32.39 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon