Basic information
- CAS
118598-93-9- Standard SMILES
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCSc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12- InChIKey
KQYYTXGLELPGNC-USYHLRJESA-N- Molecular formula
- C23H25N3O6S
- Average molar mass
- 471.5 g/mol
- Monoisotopic mass
- 471.1464067
Names & identifiers
- Preferred name
- 6-(2-(Phenylthio)ethoxy)-6-deaminomitomycin C
- IUPAC
- [(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(2-phenylsulfanylethoxy)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Names & synonyms
118598-93-96-(2-(Phenylthio)ethoxy)-6-deaminomitomycin CDTXSID90922727{(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-4,7-dioxo-6-[2-(phenylsulfanyl)ethoxy]-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate{8a-Methoxy-5-methyl-4,7-dioxo-6-[2-(phenylsulfanyl)ethoxy]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate
Database identifiers
- CAS
118598-93-9- PubChem CID
- 147261
- DTXSID
DTXSID90922727- Nikkaji
- J420.696G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 942
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…