2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile

• ChemBase ID: 2777
• Molecular Formular: C7H5N5O
• Molecular Mass: 175.1475
• Monoisotopic Mass: 175.04940981
• SMILES: Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1
• Canonical SMILES: N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
• InChIKey: FMKSMYDYKXQYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile; 2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-oxopyrrolo[2,3-d]pyrimidine-5-carbonitrile; 7-cyano-7-deazaguanine
• Synonyms: 7-Deaza-7-Cyano-Guanine; 2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 69205-79-4
• MDL Number: MFCD131785N/A2
• PubChem SID: 46506593; 160966225
• PubChem CID: 446357; 57484405

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.638089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49603283
• LogD (pH = 7.4): -0.4779794
• Log P: -0.47766706
• Molar Refractivity: 45.9224 cm^3
• Polarizability: 15.779134 Å^3
• Polar Surface Area: 107.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.01
• LOG S: -1.58
• Solubility (Water): 4.70e+00 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB03074

Drug information: experimental