8-(benzylamino)-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 182111
• Molecular Formular: C17H19N5O5
• Molecular Mass: 373.36326
• Monoisotopic Mass: 373.13861873
• SMILES: n1(c2c(nc1NCc1ccccc1)c(=O)[nH]cn2)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(NCc2ccccc2)nc2c1nc[nH]c2=O
• InChI: InChI=1S/C17H19N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-25H,6-7H2,(H,18,21)(H,19,20,26)/t10-,12-,13-,16?/m0/s1
• InChIKey: MVFAUQAGTQMVFP-MSOSYJBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238021
• PubChem CID: 16395358

CALCULATED PROPERTIES

• Acid pKa: 8.940092
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.5972172
• LogD (pH = 7.4): -0.6079574
• Log P: -0.5970368
• Molar Refractivity: 95.6115 cm^3
• Polarizability: 35.568188 Å^3
• Polar Surface Area: 141.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds