Basic information
- CAS
21321-05-1- Standard SMILES
CCS(=O)(=O)O.COc1ccc(NC(=O)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1S(=O)(=O)F- InChIKey
CRQCAPBGXYLGCJ-UHFFFAOYSA-N- Molecular formula
- C23H31FN6O7S2
- Average molar mass
- 586.7 g/mol
- Monoisotopic mass
- 586.16796786
Names & identifiers
- Preferred name
- 5-[3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]-2-methoxybenzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 5-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]-2-methoxybenzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
21321-05-1NSC212222DTXSID20309522NSC-212222Ethanesulfonic acid--5-{3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]propanamido}-2-methoxybenzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
21321-05-1- PubChem CID
- 309786
- DTXSID
DTXSID20309522
Properties
Computed structural properties
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 985
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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