Basic information
- CAS
118598-78-0- Standard SMILES
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CC4)C3=O)N1C[C@@H]1N[C@@H]12- InChIKey
NJXODWXDDNVYKT-QJIICXBUSA-N- Molecular formula
- C18H21N3O6
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.1430354
Names & identifiers
- Preferred name
- 6-Cyclopropyloxy-6-deaminomitomycin C
- IUPAC
- [(4S,6S,7R,8S)-11-cyclopropyloxy-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Names & synonyms
118598-78-06-Cyclopropyloxy-6-deaminomitomycin CDTXSID10922724[(1aS,8S,8aR,8bS)-6-(Cyclopropyloxy)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate[6-(Cyclopropyloxy)-8a-methoxy-5-methyl-4,7-dioxo-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
118598-78-0- PubChem CID
- 147258
- DTXSID
DTXSID10922724- Nikkaji
- J420.688F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 844
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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