WBU
- Molecular formula
- C4 H5 N3 O2
- Molecular weight (g/mol)
- 127.1
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
- SMILES
- C1=C(C(=O)NC(=O)N1)N
- Isomeric SMILES
- C1=C(C(=O)NC(=O)N1)N
- InChI
- InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
- InChIKey
- BISHACNKZIBDFM-UHFFFAOYSA-N
- CAS
- 932-52-5
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 91.74
- cLogP
- -1.35
- Chiral atoms
- 0
- Molar refractivity
- 32.1
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.0
- Formal charge
- 0
Calculated properties
QED0.402
NPScore-0.144943695
SAScore6.330848937