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

• ChemBase ID: 167143
• Molecular Formular: C10H10Cl2N4O4
• Molecular Mass: 321.1168
• Monoisotopic Mass: 320.00791018
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)Cl)Cl)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1nc(Cl)nc2Cl
• InChI: InChI=1S/C10H10Cl2N4O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2/t3-,5?,6+,9-/m1/s1
• InChIKey: HJXWZGVMHDPCRS-DTUHVUQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-2-(2,6-dichloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 2,6-Dichloro-9-β-D-ribofuranosyl-9H-purine; 2,6-Dichloropurine-9-β-D-riboside

Database IDs

• CAS Number: 13276-52-3
• PubChem SID: 162261276
• PubChem CID: 71315988

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.12372367
• LogD (pH = 7.4): -0.12372708
• Log P: -0.123723246
• Molar Refractivity: 69.5464 cm^3
• Polarizability: 27.520445 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: >190°C (dec)

Safety Information

• Storage Condition: Refrigerator