2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 182892
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: c12n([C@@H]3O[C@@H](C(C3)O)CO)cnc1c(=O)[nH]c(n2)N
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4?,5-,6-/m1/s1
• InChIKey: YKBGVTZYEHREMT-YSLANXFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238802
• PubChem CID: 16395555

CALCULATED PROPERTIES

• Acid pKa: 10.158529
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.8056743
• LogD (pH = 7.4): -1.8062477
• Log P: -1.8055801
• Molar Refractivity: 63.1104 cm^3
• Polarizability: 23.620188 Å^3
• Polar Surface Area: 134.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds