9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 102532
• Molecular Formular: C10H12N4O5
• Molecular Mass: 268.22608
• Monoisotopic Mass: 268.0807695
• SMILES: OCC1OC(C(O)C1O)n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)
• InChIKey: UGQMRVRMYYASKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• Synonyms: 9-β-D-Ribofuranosylhypoxanthine; Hypoxanthine 9-β-D-ribofuranoside; INOSINE

Database IDs

• CAS Number: 58-63-9
• EC Number: 200-390-4
• PubChem SID: 162091223
• PubChem CID: 804

CALCULATED PROPERTIES

• Acid pKa: 8.933801
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.4786847
• LogD (pH = 7.4): -2.489615
• Log P: -2.478538
• Molar Refractivity: 61.3318 cm^3
• Polarizability: 23.156597 Å^3
• Polar Surface Area: 129.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213°C(dec)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NM7460000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02102049

Deaminated form of adenosine
Crystalline
Purity: 99%