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

• ChemBase ID: 232377
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(c2c(c(=O)n(c1=O)CC(=O)NN)n(cn2)CC)Cc1ccccc1
• Canonical SMILES: NNC(=O)Cn1c(=O)n(Cc2ccccc2)c2c(c1=O)n(CC)cn2
• InChI: InChI=1S/C16H18N6O3/c1-2-20-10-18-14-13(20)15(24)22(9-12(23)19-17)16(25)21(14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,17H2,1H3,(H,19,23)
• InChIKey: FHICPGUKXWMBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621487
• PubChem SID: 164288287
• PubChem CID: 3821413

CALCULATED PROPERTIES

• Acid pKa: 12.040767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09074609
• LogD (pH = 7.4): -0.089820385
• Log P: -0.089799516
• Molar Refractivity: 91.5833 cm^3
• Polarizability: 33.732147 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%