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

• ChemBase ID: 3717
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: O=c1[nH]cnc2cc[nH]c12
• Canonical SMILES: O=c1[nH]cnc2c1[nH]cc2
• InChI: InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
• InChIKey: UWMXUDUWVFWJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one; pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 9-deazahypoxanthine; pyrrolo[3,2-d]pyrimidin-4-one
• Synonyms: 3H-Pyrrolo[3,2-d]pyrimidin-4(5H)-one; 9-Deazahypoxanthine

Database IDs

• CAS Number: 5655-01-6
• MDL Number: MFCD09832196
• PubChem SID: 160967155; 46505917
• PubChem CID: 23644179; 446221

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.145915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6323944
• LogD (pH = 7.4): -0.6680301
• Log P: -0.6318741
• Molar Refractivity: 32.6746 cm^3
• Polarizability: 13.920153 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.15
• LOG S: -1.3
• Solubility (Water): 6.82e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB04095

Drug information: experimental