N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

• ChemBase ID: 189911
• Molecular Formular: C14H19N5O5
• Molecular Mass: 337.33116
• Monoisotopic Mass: 337.13861873
• SMILES: c12n([C@@H]3O[C@@H](C(C3)O)CO)cnc1c(=O)[nH]c(n2)NC(=O)C(C)C
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
• InChI: InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7?,8-,9-/m1/s1
• InChIKey: SIDXEQFMTMICKG-CFCGPWAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide

Database IDs

• PubChem SID: 164245821
• PubChem CID: 2817737

CALCULATED PROPERTIES

• Acid pKa: 9.027746
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.6307341
• LogD (pH = 7.4): -0.639566
• Log P: -0.63061637
• Molar Refractivity: 81.7556 cm^3
• Polarizability: 31.034784 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds