(3S,4R,5S)-2-[6-(diethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 182626
• Molecular Formular: C14H21N5O4
• Molecular Mass: 323.34764
• Monoisotopic Mass: 323.15935418
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)CO)O)O)c2c(nc1)c(ncn2)N(CC)CC
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc2c1ncnc2N(CC)CC
• InChI: InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10-,11-,14?/m0/s1
• InChIKey: AVNJCDRLZOVEDM-ZAXYBPHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S)-2-[6-(diethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (3S,4R,5S)-2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164238536
• PubChem CID: 16395491

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.51158696
• LogD (pH = 7.4): -0.44135684
• Log P: -0.44037816
• Molar Refractivity: 82.421 cm^3
• Polarizability: 31.834156 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds