(2R,3S,5R)-5-(2,6-diamino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 131672
• Molecular Formular: C10H14N6O3
• Molecular Mass: 266.25656
• Monoisotopic Mass: 266.11273834
• SMILES: c1nc2c(nc(nc2n1[C@H]1C[C@@H]([C@H](O1)CO)O)N)N
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)nc2N
• InChI: InChI=1S/C10H14N6O3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5+,6+/m0/s1
• InChIKey: NOLHIMIFXOBLFF-KVQBGUIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-5-(2,6-diamino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: adenosine, 2-amino-2'-deoxy-
• Synonyms: 2,6-Diaminopurine 2′-deoxyriboside

Database IDs

• CAS Number: 4546-70-7
• MDL Number: MFCD00047240
• PubChem SID: 162225949; 24893817
• PubChem CID: 97188

CALCULATED PROPERTIES

• Acid pKa: 13.886219
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.3889444
• LogD (pH = 7.4): -1.3411119
• Log P: -1.3404658
• Molar Refractivity: 66.3313 cm^3
• Polarizability: 25.021141 Å^3
• Polar Surface Area: 145.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UO7523300
• German water hazard class: 3
• Storage Temperature: -20°C