2-(3,7-dibenzyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetohydrazide

• ChemBase ID: 233052
• Molecular Formular: C21H20N6O3
• Molecular Mass: 404.4219
• Monoisotopic Mass: 404.15968853
• SMILES: c12n(c(=O)n(c(=O)c1n(cn2)Cc1ccccc1)CC(=O)NN)Cc1ccccc1
• Canonical SMILES: NNC(=O)Cn1c(=O)c2n(cnc2n(c1=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H20N6O3/c22-24-17(28)13-27-20(29)18-19(23-14-25(18)11-15-7-3-1-4-8-15)26(21(27)30)12-16-9-5-2-6-10-16/h1-10,14H,11-13,22H2,(H,24,28)
• InChIKey: MAPBKOSPOHFVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,7-dibenzyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetohydrazide
• Synonyms: 2-(3,7-dibenzyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetohydrazide

Database IDs

• MDL Number: MFCD06654980
• PubChem SID: 164288962
• PubChem CID: 3803810

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.020945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2769191
• LogD (pH = 7.4): 1.2778443
• Log P: 1.2778656
• Molar Refractivity: 111.4473 cm^3
• Polarizability: 41.43363 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%