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

• ChemBase ID: 166668
• Molecular Formular: C10H14N6O3
• Molecular Mass: 266.25656
• Monoisotopic Mass: 266.11273834
• SMILES: C1C([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)N)N)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)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-/m1/s1
• InChIKey: NOLHIMIFXOBLFF-YSLANXFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-5-(2,6-diamino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: (2R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• Synonyms: 2-Amino-2'-deoxy-adenosine; 2,6-Diamino-9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purine; 2-Amino-2'-desoxyadenosine; NSC 104303; 2,6-Diaminopurine-2'-deoxyriboside

Database IDs

• CAS Number: 4546-70-7
• PubChem SID: 162260801
• PubChem CID: 57296252

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.886219
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.3406171
• LogD (pH = 7.4): -1.3404678
• Log P: -1.3404658
• Molar Refractivity: 66.3313 cm^3
• Polarizability: 25.021141 Å^3
• Polar Surface Area: 145.33 Å^2

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: 211-213°C

Safety Information

• Storage Condition: Refrigerator