N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-phenoxyacetamide

• ChemBase ID: 186397
• Molecular Formular: C18H19N5O7
• Molecular Mass: 417.37276
• Monoisotopic Mass: 417.12844797
• SMILES: c12n([C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)cnc1c(=O)[nH]c(n2)NC(=O)COc1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC(=O)COc1ccccc1)[nH]c2=O
• InChI: InChI=1S/C18H19N5O7/c24-6-10-13(26)14(27)17(30-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)7-29-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24,26-27H,6-7H2,(H2,20,21,22,25,28)/t10-,13-,14-,17-/m1/s1
• InChIKey: FOOYAXZEBFXEJD-IWCJZZDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-phenoxyacetamide

Database IDs

• PubChem SID: 164242307
• PubChem CID: 14189369

CALCULATED PROPERTIES

• Acid pKa: 8.988007
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.2580014
• LogD (pH = 7.4): -1.2676686
• Log P: -1.2578729
• Molar Refractivity: 100.027 cm^3
• Polarizability: 38.27506 Å^3
• Polar Surface Area: 167.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds