(2R,3R,4S,5R)-2-[6-amino-8-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 185316
• Molecular Formular: C12H18N6O4
• Molecular Mass: 310.30912
• Monoisotopic Mass: 310.13895309
• SMILES: n1(c(nc2c1ncnc2N)N(C)C)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1ncnc2N)N(C)C
• InChI: InChI=1S/C12H18N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
• InChIKey: ASFQZUKBYFITHP-IOSLPCCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-[6-amino-8-(dimethylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-[6-amino-8-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164241226
• PubChem CID: 6932036

CALCULATED PROPERTIES

• Acid pKa: 12.452188
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.3607135
• LogD (pH = 7.4): -1.299514
• Log P: -1.29867
• Molar Refractivity: 77.0975 cm^3
• Polarizability: 29.344095 Å^3
• Polar Surface Area: 142.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds