9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanamido)-9H-purin-6-yl N,N-diphenylcarbamate

• ChemBase ID: 191796
• Molecular Formular: C27H28N6O7
• Molecular Mass: 548.54722
• Monoisotopic Mass: 548.20194727
• SMILES: n1(c2c(c(nc(n2)NC(=O)C(C)C)OC(=O)N(c2ccccc2)c2ccccc2)nc1)[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)n1cnc2c1nc(NC(=O)C(C)C)nc2OC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N6O7/c1-15(2)23(37)30-26-29-22-19(28-14-32(22)25-21(36)20(35)18(13-34)39-25)24(31-26)40-27(38)33(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18,20-21,25,34-36H,13H2,1-2H3,(H,29,30,31,37)/t18-,20-,21-,25-/m1/s1
• InChIKey: QOZZETQXMWDKFZ-GUQHISFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanamido)-9H-purin-6-yl N,N-diphenylcarbamate
• IUPAC Traditional name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanamido)purin-6-yl N,N-diphenylcarbamate

Database IDs

• PubChem SID: 164247706
• PubChem CID: 14426748

CALCULATED PROPERTIES

• Acid pKa: 11.814906
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 2.9349644
• LogD (pH = 7.4): 2.934949
• Log P: 2.9349651
• Molar Refractivity: 141.6633 cm^3
• Polarizability: 54.789875 Å^3
• Polar Surface Area: 172.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds