Basic information
- CAS
13153-62-3- Standard SMILES
CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O- InChIKey
ZDRFDHHANOYUTE-GZCUOZMLSA-N- Molecular formula
- C11H14N4O4S
- Average molar mass
- 298.32 g/mol
- Monoisotopic mass
- 298.07357611
Overview
See also: 6-Methylmercaptopurine Riboside (annotation moved to).
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
- IUPAC
- 2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
- English name
- 2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
- Molecular formula
- C11H14N4O4S
- Molecular weight
- 298.32
Names & synonyms
2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol13153-62-315397-51-0Inosine, 6-(methylthio)-9H-Purine, 6-(methylthio)-9.beta.-D-ribofuranosyl-C11H14N4O4SWLN: T56 BN DN FN HNJ IS1 D- BT5OTJ CQ DQ E1QWLN: T56 BN DN FN HNJ ISH I1 D-BT5OTJ CQ DQ E1QPurine-6-thiol, 6-methyl-9-ribofuranosyl-9H-Purine, dihydrate6-(Methylthio)-9-beta-D-ribofuranosyl-9H-purineOprea1_544049
Show more names
9H-Purine, 6-(methylthio)-9-β-D-xylofuranosyl-
CHEMBL27494SCHEMBL7134319(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diolNSC49555NSC95103NSC-95103NSC110341NSC408753
Database identifiers
- CAS
13153-62-3、15397-51-0、342-69-8- PubChem CID
- 237358
- ChEMBL
CHEMBL27494
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 636.307 · 636.307±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.852 · 1.852±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.086 · 13.086±0.70(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
1 records
Compound notes
Loading…