Demethoxymitomycin A
Basic information
- CAS
38202-60-7- Standard SMILES
COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@H]1[C@H]3N[C@H]3CN21- InChIKey
BZBPVNNDDNONCH-YIKMNZTOSA-N- Molecular formula
- C15H17N3O5
- Average molar mass
- 319.31 g/mol
- Monoisotopic mass
- 319.11682065
Names & identifiers
- Preferred name
- Demethoxymitomycin A
- IUPAC
- [(4S,6S,7S,8S)-11-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
Demethoxymitomycin A38202-60-7Azirino(2',3':3,4)pyrrolo(1,2-alpha)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(((aminocarbonyl)oxy)methyl)-6-methoxy-5-methyl-, (1aS-(1a-alpha,8-beta,8a-alpha,8b-alpha))-RefChem:336808SCHEMBL29367041DTXSID70959157(6-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[(1aS,8S,8aS,8bS)-6-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
Database identifiers
- CAS
38202-60-7- PubChem CID
- 37972
- DTXSID
DTXSID70959157
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 710
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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