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

• ChemBase ID: 232489
• Molecular Formular: C17H20N6O4
• Molecular Mass: 372.3785
• Monoisotopic Mass: 372.15460315
• SMILES: n1(c2c(c(=O)n(c1=O)CC(=O)NN)n(cn2)CCOC)Cc1ccccc1
• Canonical SMILES: COCCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C17H20N6O4/c1-27-8-7-21-11-19-15-14(21)16(25)23(10-13(24)20-18)17(26)22(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H,20,24)
• InChIKey: JCQSDMUIUNXAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621539
• PubChem SID: 164288399
• PubChem CID: 3791921

CALCULATED PROPERTIES

• Acid pKa: 11.91128
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4945296
• LogD (pH = 7.4): -0.49360693
• Log P: -0.493583
• Molar Refractivity: 97.8782 cm^3
• Polarizability: 36.296726 Å^3
• Polar Surface Area: 122.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.332

Product Information

• Purity: 95%