2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazide

• ChemBase ID: 232378
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c12n(c(=O)n(c(=O)c1n(cn2)CC(C)C)CC(=O)NN)Cc1ccccc1
• Canonical SMILES: NNC(=O)Cn1c(=O)n(Cc2ccccc2)c2c(c1=O)n(cn2)CC(C)C
• InChI: InChI=1S/C18H22N6O3/c1-12(2)8-22-11-20-16-15(22)17(26)24(10-14(25)21-19)18(27)23(16)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10,19H2,1-2H3,(H,21,25)
• InChIKey: RTZPCXVPUYRHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetohydrazide
• Synonyms: (3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD04621695
• PubChem SID: 164288288
• PubChem CID: 3682643

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.7967492
• LogD (pH = 7.4): 0.7976769
• Log P: 0.7976957
• Molar Refractivity: 100.5789 cm^3
• Polarizability: 37.3929 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.157706
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%