9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 102400
• Molecular Formular: C10H12N4O4
• Molecular Mass: 252.22668
• Monoisotopic Mass: 252.08585488
• SMILES: OCC1OC(CC1O)n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OCC1OC(CC1O)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)
• InChIKey: VGONTNSXDCQUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• Synonyms: 9-(2-Deoxy-β-D-ribofuranosyl)hypoxanthine; 2'-DEOXYINOSINE

Database IDs

• CAS Number: 890-38-0
• EC Number: 212-964-1
• PubChem SID: 162089984
• PubChem CID: 639

CALCULATED PROPERTIES

• Acid pKa: 8.934634
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5780466
• LogD (pH = 7.4): -1.5889554
• Log P: -1.5778999
• Molar Refractivity: 59.8211 cm^3
• Polarizability: 22.45079 Å^3
• Polar Surface Area: 108.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 98-99%

DETAILS

MP Biomedicals - 02101490

Crystalline
Purity: 98-99%