2,7-Diaminomitosene
Basic information
- CAS
78598-43-3- Standard SMILES
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)CC(N)C3- InChIKey
SMCLMIIQNWUTHU-UHFFFAOYSA-N- Molecular formula
- C14H16N4O4
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.117155
Names & identifiers
- Preferred name
- 2,7-Diaminomitosene
- IUPAC
- (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
- English name
- 2,7-diaminomitosene
- Molecular formula
- C14H16N4O4
- Molecular weight
- 304.3
Names & synonyms
2,7-Diaminomitosene78598-43-3RefChem:83403(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate(2,7-diamino-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1h-pyrrolo[1,2-a]indol-9-yl)methyl carbamateDTXSID50999874CHEMBL85852SCHEMBL29703379(2,7-Diamino-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl)methyl hydrogen carbonimidate1H-Pyrrolo(1,2-a)indole-5,8-dione, 2,7-diamino-9-(((aminocarbonyl)oxy)methyl)-2,3-dihydro-6-methyl-2,3-Dihydro-2,7-diamino-9-(carbamoyloxymethyl)-6-methyl-1H-pyrrolo[1,2-a]indole-5,8-dione1H-Pyrrolo[1,2-a]indole-5,8-dione, 2,7-diamino-9-[[(aminocarbonyl)oxy]methyl]-2,3-dihydro-6-methyl-
Database identifiers
- CAS
78598-43-3- PubChem CID
- 4210
- DTXSID
DTXSID50999874- ChEMBL
CHEMBL85852- Nikkaji
- J271.794H
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 587
Chemistry & industry
Applications
Uses2,7-Diaminomitosene is derived from Mitomycin C (M371900), which is an antitumor antibiotic. It is antineoplastic. Also, it is an oxazolidinone derivative resulting from a cyclization reaction of bicarbonate with the aziridine ring of aziridinomitosene.
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Compound notes
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