8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185726
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c12c(n(c(n1)NCCOC)Cc1ccc(cc1)OC)c(=O)n(c(=O)n2C)C
• Canonical SMILES: COCCNc1nc2c(n1Cc1ccc(cc1)OC)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C18H23N5O4/c1-21-15-14(16(24)22(2)18(21)25)23(17(20-15)19-9-10-26-3)11-12-5-7-13(27-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
• InChIKey: VNPVXTFCLBXGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(2-methoxyethyl)amino]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164241636
• PubChem CID: 4552749

CALCULATED PROPERTIES

• Acid pKa: 18.966934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1312073
• LogD (pH = 7.4): 1.1312089
• Log P: 1.1312089
• Molar Refractivity: 101.6176 cm^3
• Polarizability: 37.287243 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds