2-[3-methyl-2,6-dioxo-8-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]acetic acid

• ChemBase ID: 223337
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12c(n(c(n1)N1Cc3c(CC1)cccc3)CC(=O)O)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OC(=O)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H17N5O4/c1-20-14-13(15(25)19-17(20)26)22(9-12(23)24)16(18-14)21-7-6-10-4-2-3-5-11(10)8-21/h2-5H,6-9H2,1H3,(H,23,24)(H,19,25,26)
• InChIKey: DRYOYTKERZONSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-2,6-dioxo-8-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]acetic acid
• IUPAC Traditional name: [8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-2,6-dioxo-1H-purin-7-yl]acetic acid

Database IDs

• PubChem SID: 164279247
• PubChem CID: 25283506

CALCULATED PROPERTIES

• Acid pKa: 3.5959892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.633982
• LogD (pH = 7.4): -2.0826278
• Log P: 1.2653171
• Molar Refractivity: 92.8432 cm^3
• Polarizability: 33.915184 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds