8-[(2-methoxyethyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185518
• Molecular Formular: C11H17N5O3
• Molecular Mass: 267.28438
• Monoisotopic Mass: 267.13313943
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCCOC)C
• Canonical SMILES: COCCNc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H17N5O3/c1-14-7-8(13-10(14)12-5-6-19-4)15(2)11(18)16(3)9(7)17/h5-6H2,1-4H3,(H,12,13)
• InChIKey: AHOSYWAETUYBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-methoxyethyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(2-methoxyethyl)amino]-1,3,7-trimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164241428
• PubChem CID: 3803481

CALCULATED PROPERTIES

• Acid pKa: 19.120808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43559474
• LogD (pH = 7.4): -0.43559298
• Log P: -0.43559298
• Molar Refractivity: 70.5418 cm^3
• Polarizability: 25.245945 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds