PQ0
- Molecular formula
- C7 H5 N5 O
- Molecular weight (g/mol)
- 175.15
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE
- SMILES
- c1c(c2c([nH]1)N=C(NC2=O)N)C#N
- Isomeric SMILES
- c1c(c2c([nH]1)N=C(NC2=O)N)C#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
- CAS
- 69205-79-4
Chemical & physical properties
- HBA
- 4
- HBD
- 3
- TPSA (Ų)
- 111.35
- cLogP
- -0.29
- Chiral atoms
- 0
- Molar refractivity
- 45.84
- Rings
- 2
- Aromatic rings
- 2
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.51
NPScore-0.5389449
SAScore5.890028192