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

• ChemBase ID: 188889
• Molecular Formular: C10H16ClN5O2
• Molecular Mass: 273.71934
• Monoisotopic Mass: 273.09925246
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)C)CCN(C)C.Cl
• Canonical SMILES: CN(CCn1c(=O)[nH]c(=O)c2c1ncn2C)C.Cl
• InChI: InChI=1S/C10H15N5O2.ClH/c1-13(2)4-5-15-8-7(14(3)6-11-8)9(16)12-10(15)17;/h6H,4-5H2,1-3H3,(H,12,16,17);1H
• InChIKey: PFOFXDAWCYKZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244799
• PubChem CID: 52993630

CALCULATED PROPERTIES

• Acid pKa: 9.290199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1806722
• LogD (pH = 7.4): -1.427057
• Log P: -0.97401947
• Molar Refractivity: 62.9536 cm^3
• Polarizability: 23.038246 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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