1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one

• ChemBase ID: 3320
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c1(nc2c(c(n1)OCC(=O)C(C)C)[nH]cn2)N
• Canonical SMILES: O=C(C(C)C)COc1nc(N)nc2c1[nH]cn2
• InChI: InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
• InChIKey: BEXUQVHWMLPYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
• IUPAC Traditional name: 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
• Synonyms: 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

Database IDs

• PubChem SID: 160966761; 46507551
• PubChem CID: 445940

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 1.58e+00 g/l
• Log P: 0.62
• LOG S: -2.17

JChem

• Acid pKa: 10.185938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.99712753
• LogD (pH = 7.4): 0.99811685
• Log P: 0.9987755
• Molar Refractivity: 63.4658 cm^3
• Polarizability: 23.35684 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB03663

Drug information: experimental