Basic information
- CAS
50699-34-8- Standard SMILES
CCS(=O)(=O)O.COc1cccc(NC(=O)NCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1- InChIKey
NSABTDGDPAKAKS-UHFFFAOYSA-N- Molecular formula
- C22H31N7O5S
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.21073829
Names & identifiers
- Preferred name
- 1-[[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-(3-methoxyphenyl)urea;ethanesulfonic acid
- IUPAC
- 1-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]-3-(3-methoxyphenyl)urea;ethanesulfonic acid
Names & synonyms
50699-34-8NSC145965DTXSID20301703NSC-145965Ethanesulfonic acid--N-{[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]methyl}-N'-(3-methoxyphenyl)urea (1/1)
Database identifiers
- CAS
50699-34-8- PubChem CID
- 286802
- DTXSID
DTXSID20301703
Properties
Computed structural properties
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 754
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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