2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 185979
• Molecular Formular: C10H13N5O5S
• Molecular Mass: 315.30572
• Monoisotopic Mass: 315.06373954
• SMILES: n1(c2c([nH]c1=S)c(=O)[nH]c(n2)N)[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(=S)[nH]c2c1nc(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-/m1/s1
• InChIKey: KZELNMSPWPFAEB-UMMCILCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one

Database IDs

• PubChem SID: 164241889
• PubChem CID: 1770675

CALCULATED PROPERTIES

• Acid pKa: 9.178698
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.1530952
• LogD (pH = 7.4): -2.1511812
• Log P: -2.1444464
• Molar Refractivity: 82.395 cm^3
• Polarizability: 28.308064 Å^3
• Polar Surface Area: 152.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds