2-(2-amino-6-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 286902
• Molecular Formular: C10H12ClN5O4
• Molecular Mass: 301.68638
• Monoisotopic Mass: 301.05778157
• SMILES: c1nc2c(n1C1OC(CO)C(C1O)O)nc(N)nc2Cl
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2Cl
• InChI: InChI=1S/C10H12ClN5O4/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,(H2,12,14,15)
• InChIKey: TXWHPSZYRUHEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 6-Chloroguanineriboside

Database IDs

• CAS Number: 2004-07-1
• MDL Number: MFCD00005735
• PubChem SID: 180672433
• PubChem CID: 239492

CALCULATED PROPERTIES

• Acid pKa: 12.453938
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1824207
• LogD (pH = 7.4): -1.1824174
• Log P: -1.1824136
• Molar Refractivity: 68.6942 cm^3
• Polarizability: 26.59567 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%