8-(benzylsulfanyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 186052
• Molecular Formular: C17H18N4O5S
• Molecular Mass: 390.41362
• Monoisotopic Mass: 390.0997907
• SMILES: n1(c2c(nc1SCc1ccccc1)c(=O)[nH]cn2)[C@@H]1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(SCc2ccccc2)nc2c1nc[nH]c2=O
• InChI: InChI=1S/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)/t10-,12-,13-,16-/m0/s1
• InChIKey: CNMCFXDTJZNDME-SDPXSBNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(benzylsulfanyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 8-(benzylsulfanyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Database IDs

• PubChem SID: 164241962
• PubChem CID: 6999691

CALCULATED PROPERTIES

• Acid pKa: 8.910116
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.45447448
• LogD (pH = 7.4): 0.44293693
• Log P: 0.45462427
• Molar Refractivity: 98.2258 cm^3
• Polarizability: 37.47597 Å^3
• Polar Surface Area: 129.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds