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

• ChemBase ID: 295176
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1C(C([C@H](O1)CO)O)O)N
• Canonical SMILES: OC[C@H]1O[C@H](C(C1O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6?,7?,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-DGPXGRDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: Adenosine; 腺苷

Database IDs

• CAS Number: 58-61-7
• EC Number: 200-389-9
• MDL Number: MFCD00005752
• Beilstein Number: 93029
• Merck Index: 14153
• PubChem SID: 180680707
• PubChem CID: 54732806

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.2061174
• LogD (pH = 7.4): -2.09263
• Log P: -2.0909638
• Molar Refractivity: 63.1956 cm^3
• Polarizability: 24.545797 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-237°C
• Optical Rotation: -70 (c=2 in 5% NaOH)

Safety Information

• RTECS: AU7175000
• TSCA Listed: 是

Product Information

• Purity: 99%