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

• ChemBase ID: 188630
• Molecular Formular: C11H18ClN5O2
• Molecular Mass: 287.74592
• Monoisotopic Mass: 287.11490252
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)C)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCn1c(=O)[nH]c(=O)c2c1ncn2C)C.Cl
• InChI: InChI=1S/C11H17N5O2.ClH/c1-14(2)5-4-6-16-9-8(15(3)7-12-9)10(17)13-11(16)18;/h7H,4-6H2,1-3H3,(H,13,17,18);1H
• InChIKey: TWANXNFNTZXYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244540
• PubChem CID: 45595524

CALCULATED PROPERTIES

• Acid pKa: 8.972473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0135636
• LogD (pH = 7.4): -2.5862477
• Log P: -1.3508888
• Molar Refractivity: 67.819 cm^3
• Polarizability: 24.864267 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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