2-amino-3H,4H,5H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 1995
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: Nc1nc2c(CC=N2)c(=O)[nH]1
• Canonical SMILES: Nc1nc2N=CCc2c(=O)[nH]1
• InChI: InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)
• InChIKey: LOSIULRWFAEMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3H,4H,5H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: @7-deazaguanine
• Synonyms: 7-Deazaguanine

Database IDs

• CAS Number: 7355-55-7
• PubChem SID: 46508935; 160965450
• PubChem CID: 4470573

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.208927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0675157
• LogD (pH = 7.4): -1.0703996
• Log P: -1.0636046
• Molar Refractivity: 47.8176 cm^3
• Polarizability: 13.958154 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.22
• LOG S: -1.74
• Solubility (Water): 2.76e+00 g/l

DETAILS

DrugBank - DB02245

Drug information: experimental