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

• ChemBase ID: 295325
• Molecular Formular: C10H12N4O5
• Molecular Mass: 268.22608
• Monoisotopic Mass: 268.0807695
• SMILES: c1nc2c(c(n1)O)ncn2[C@H]1C(C([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](C(C1O)O)n1cnc2c1ncnc2O
• 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)/t4-,6?,7?,10-/m1/s1
• InChIKey: UGQMRVRMYYASKQ-DGPXGRDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,5R)-2-(hydroxymethyl)-5-(6-hydroxypurin-9-yl)oxolane-3,4-diol
• Synonyms: Hypoxanthine-9-beta-D-ribofuranoside; Inosine; 肌苷

Database IDs

• CAS Number: 58-63-9
• EC Number: 200-390-4
• MDL Number: MFCD00066770
• Beilstein Number: 624889
• Merck Index: 144975
• PubChem SID: 180680856
• PubChem CID: 45029743

CALCULATED PROPERTIES

• Acid pKa: 11.607877
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.5656046
• LogD (pH = 7.4): -1.5656298
• Log P: -1.5656033
• Molar Refractivity: 60.4761 cm^3
• Polarizability: 24.067204 Å^3
• Polar Surface Area: 133.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C dec.
• Optical Rotation: -52 (c=1 in water)

Safety Information

• RTECS: NW7460000
• TSCA Listed: 是

Product Information

• Purity: 98+%