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

• ChemBase ID: 183367
• Molecular Formular: C11H14N4O5S
• Molecular Mass: 314.31766
• Monoisotopic Mass: 314.06849057
• SMILES: n1(c2c(nc1SC)c(=O)[nH]cn2)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(SC)nc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H14N4O5S/c1-21-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6-,7-,10?/m0/s1
• InChIKey: GJGPCJBVULGMHJ-VKZRYZQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239277
• PubChem CID: 16395689

CALCULATED PROPERTIES

• Acid pKa: 8.911206
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.1662203
• LogD (pH = 7.4): -1.1777294
• Log P: -1.1660709
• Molar Refractivity: 73.564 cm^3
• Polarizability: 28.022545 Å^3
• Polar Surface Area: 129.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds