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

• ChemBase ID: 183357
• Molecular Formular: C10H13N5O5S
• Molecular Mass: 315.30572
• Monoisotopic Mass: 315.06373954
• SMILES: n1(c2c(nc1S)c(=O)[nH]c(n2)N)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(S)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4-,5-,8?/m0/s1
• InChIKey: KZELNMSPWPFAEB-JUWAFKQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239267
• PubChem CID: 16395686

CALCULATED PROPERTIES

• Acid pKa: 7.42769
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.9336959
• LogD (pH = 7.4): -2.2013886
• Log P: -1.928761
• Molar Refractivity: 72.1042 cm^3
• Polarizability: 27.381918 Å^3
• Polar Surface Area: 155.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds