2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 2994
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: NCc1c[nH]c2nc(N)[nH]c(=O)c12
• Canonical SMILES: NCc1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
• InChIKey: MEYMBLGOKYDGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 7-Deaza-7-Aminomethyl-Guanine

Database IDs

• PubChem SID: 46506298; 160966441
• PubChem CID: 23644218; 171

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.3320582
• Log P: -2.2311482
• Molar Refractivity: 47.2665 cm^3
• Polarizability: 17.772205 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.026985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.614544

ALOGPS 2.1

• Log P: -1.57
• LOG S: -1.27
• Solubility (Water): 9.63e+00 g/l

DETAILS

DrugBank - DB03304

Drug information: experimental