8-amino-1,3-dimethylpurine-2,6-dione

• ChemBase ID: 1551
• Molecular Formular: C7H13N5O2
• Molecular Mass: 199.21042
• Monoisotopic Mass: 199.10692468
• SMILES: CN1C(=O)N(C)C2NC(N)NC2C1=O
• Canonical SMILES: NC1NC2C(N1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C7H13N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-4,6,9-10H,8H2,1-2H3
• InChIKey: ZDWSIKSUKAVPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,3-dimethylpurine-2,6-dione
• IUPAC Traditional name: 8-amino-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione

Database IDs

• PubChem SID: 46507850; 160965008
• PubChem CID: 70789209; 95034

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92711544
• LogD (pH = 7.4): -0.92711544
• Log P: -0.92711544
• Molar Refractivity: 57.4091 cm^3
• Polarizability: 17.631865 Å^3
• Polar Surface Area: 95.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: -1.01
• Solubility (Water): 1.90e+01 g/l

DETAILS

DrugBank - DB01778

Drug information: experimental