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

• ChemBase ID: 68226
• Molecular Formular: C10H11ClN4O5
• Molecular Mass: 302.67114
• Monoisotopic Mass: 302.04179715
• SMILES: n1cn(c2ncnc(c12)Cl)OC1[C@H](O)[C@H](O)[C@H](O1)CO
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)On1cnc2c1ncnc2Cl
• InChI: InChI=1S/C10H11ClN4O5/c11-8-5-9(13-2-12-8)15(3-14-5)20-10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/m1/s1
• InChIKey: VWALXVRWDCQLCN-VTHZCTBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-2-[(6-chloro-9H-purin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (3R,4S,5R)-2-[(6-chloropurin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 6-Chloropurine-9-riboside

Database IDs

• CAS Number: 2004-06-0
• PubChem SID: 162033958
• PubChem CID: 54413911

CALCULATED PROPERTIES

• Acid pKa: 12.216737
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.5504196
• LogD (pH = 7.4): -1.5503021
• Log P: -1.5502939
• Molar Refractivity: 66.8087 cm^3
• Polarizability: 26.19174 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%