(2S,3R,4S)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol

• ChemBase ID: 182800
• Molecular Formular: C17H17N5O6S
• Molecular Mass: 419.41178
• Monoisotopic Mass: 419.08995429
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)CO)O)O)c2c(nc1)c(ncn2)SCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m0/s1
• InChIKey: DYCJFJRCWPVDHY-JVCSGSNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238710
• PubChem CID: 16395538

CALCULATED PROPERTIES

• Acid pKa: 12.454004
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.8909769
• LogD (pH = 7.4): 0.9263837
• Log P: 0.92685854
• Molar Refractivity: 103.2406 cm^3
• Polarizability: 39.756 Å^3
• Polar Surface Area: 159.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds