Metabolite 6-Thioinosine 5'-monophosphate
- Name
- 6-Thioinosine 5'-monophosphate
- Description
- Not Available
- Structure
Structure for 6-Thioinosine 5'-monophosphate
- Synonyms
- Not Available
- UNII
- 76CK4YA5ZP
- CAS number
- Not Available
- Weight
- Average: 364.272
Monoisotopic: 364.024255992 - Chemical Formula
- C10H13N4O7PS
- InChI Key
- ZKRFOXLVOKTUTA-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2S
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.035576 predictedDarkChem Lite v0.1.0 [M-H]- 156.7998 predictedDeepCCS 1.0 (2019) [M+H]+ 190.776776 predictedDarkChem Lite v0.1.0 [M+H]+ 159.19536 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.356276 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.4262 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060416
- KEGG Compound
- C04646
- ChemSpider
- 2298861
- ChEBI
- 2332
- ChEMBL
- CHEMBL1237125
- ZINC
- ZINC000004096488
- Predicted Properties
Property Value Source Water Solubility 2.12 mg/mL ALOGPS logP -0.94 ALOGPS logP -1.5 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.24 Chemaxon pKa (Strongest Basic) -0.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 160.05 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 77.38 m3·mol-1 Chemaxon Polarizability 31.52 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