(3S,4R,5S)-2-[6-(benzylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 213811
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)CO)O)O)c2c(nc1)c(ncn2)NCc1ccccc1
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17?/m0/s1
• InChIKey: MRPKNNSABYPGBF-JVCSGSNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S)-2-[6-(benzylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (3S,4R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164269721
• PubChem CID: 16405208

CALCULATED PROPERTIES

• Acid pKa: 12.453924
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.14998946
• LogD (pH = 7.4): -0.06597664
• Log P: -0.06478667
• Molar Refractivity: 93.3016 cm^3
• Polarizability: 35.859524 Å^3
• Polar Surface Area: 125.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds