1-Diazonio-4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)but-1-en-2-olate
Basic information
- CAS
60631-46-1- Standard SMILES
Cn1c(=O)c2c(ncn2CCC(=O)C=[N+]=[N-])n(C)c1=O- InChIKey
WEOQGQPGMMJDNI-UHFFFAOYSA-N- Molecular formula
- C11H12N6O3
- Average molar mass
- 276.25 g/mol
- Monoisotopic mass
- 276.09708827
Names & identifiers
- Preferred name
- 1-Diazonio-4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)but-1-en-2-olate
- IUPAC
- 7-(4-diazo-3-oxobutyl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
60631-46-1DTXSID608217731-Diazonio-4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)but-1-en-2-olate
Database identifiers
- CAS
60631-46-1- PubChem CID
- 71400501
- DTXSID
DTXSID60821773
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 500
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Compound notes
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