Basic information
- CAS
10534-78-8- Standard SMILES
Nc1ncnc(NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1[N+](=O)[O-]- InChIKey
IHFQVTZXSDODPV-UHFFFAOYSA-N- Molecular formula
- C22H21N5O6
- Average molar mass
- 451.4 g/mol
- Monoisotopic mass
- 451.14918341
Names & identifiers
- Preferred name
- Dibenzyl 2-[(6-amino-5-nitropyrimidin-4-yl)amino]butanedioate
- IUPAC
- dibenzyl 2-[(6-amino-5-nitropyrimidin-4-yl)amino]butanedioate
Names & synonyms
10534-78-8NSC406026dibenzyl 2-[(6-amino-5-nitropyrimidin-4-yl)amino]butanedioateDTXSID10324209NSC-406026Dibenzyl N-(6-amino-5-nitropyrimidin-4-yl)aspartate
Database identifiers
- CAS
10534-78-8- PubChem CID
- 347374
- DTXSID
DTXSID10324209
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 648
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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