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

• ChemBase ID: 181347
• Molecular Formular: C12H17N5O4
• Molecular Mass: 295.29448
• Monoisotopic Mass: 295.12805405
• SMILES: n1(C2C(C(C(O2)CO)O)O)c2c(nc1)c(ncn2)N(C)C
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2N(C)C
• InChI: InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
• InChIKey: WVGPGNPCZPYCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237257
• PubChem CID: 348206

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.2312869
• LogD (pH = 7.4): -1.1550637
• Log P: -1.1539941
• Molar Refractivity: 72.9238 cm^3
• Polarizability: 28.184736 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds