7-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride

• ChemBase ID: 188800
• Molecular Formular: C11H19Cl2N5O2
• Molecular Mass: 324.20686
• Monoisotopic Mass: 323.09158023
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(cn2)CCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCn1cnc2c1c(=O)[nH]c(=O)n2C)C.Cl.Cl
• InChI: InChI=1S/C11H17N5O2.2ClH/c1-14(2)5-4-6-16-7-12-9-8(16)10(17)13-11(18)15(9)3;;/h7H,4-6H2,1-3H3,(H,13,17,18);2*1H
• InChIKey: MBQVGVWBRKUKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(dimethylamino)propyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione dihydrochloride
• IUPAC Traditional name: 7-[3-(dimethylamino)propyl]-3-methyl-1H-purine-2,6-dione dihydrochloride

Database IDs

• PubChem SID: 164244710
• PubChem CID: 52993625

CALCULATED PROPERTIES

• Acid pKa: 9.1264305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1057153
• LogD (pH = 7.4): -2.932844
• Log P: -1.6158375
• Molar Refractivity: 67.819 cm^3
• Polarizability: 24.864128 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds