8-(dimethylamino)-7-(2-methoxyethyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 187010
• Molecular Formular: C11H17N5O3
• Molecular Mass: 267.28438
• Monoisotopic Mass: 267.13313943
• SMILES: c12c(n(c(n1)N(C)C)CCOC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COCCn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C
• InChI: InChI=1S/C11H17N5O3/c1-14(2)10-12-8-7(16(10)5-6-19-4)9(17)13-11(18)15(8)3/h5-6H2,1-4H3,(H,13,17,18)
• InChIKey: XAHLULPWCORYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(dimethylamino)-7-(2-methoxyethyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(dimethylamino)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164242920
• PubChem CID: 3304279

CALCULATED PROPERTIES

• Acid pKa: 9.487382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02404779
• LogD (pH = 7.4): -0.027499791
• Log P: -0.024003303
• Molar Refractivity: 69.8799 cm^3
• Polarizability: 25.245478 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds