N6-2-Propynylmitomycin C
Basic information
- CAS
78142-79-7- Standard SMILES
C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21- InChIKey
VWTQUILISBTGND-QJIICXBUSA-N- Molecular formula
- C18H20N4O5
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.14336975
Names & identifiers
- Preferred name
- N6-2-Propynylmitomycin C
- IUPAC
- [(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(prop-2-ynylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Names & synonyms
78142-79-7N(6)-2-Propynylmitomycin CN6-2-PROPYNYLMITOMYCIN C7-Propargylamino-7-desaminomitomycin CNSC 3311268-(((Aminocarbonyl)oxy)methyl)-6-((2-chloro-2-propenyl)amino)-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methylazirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione (1aR-(1aalpha,8beta,8aalpha,8balpha))-Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 8-(((aminocarbonyl)oxy)methyl)-6-((2-chloro-2-propenyl)amino)-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-, (1aR-(1aalpha,8beta,8aalpha,8balpha))-[methoxy-methyl-dioxo-(prop-2-ynylamino)[?]yl]methyl carbamateAzirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-(2-propynylamino)-, [1aS-(1a.alpha.,8.beta.,8a.alpha.,8b.alpha.)]-
Database identifiers
- CAS
78142-79-7- PubChem CID
- 73500
- Nikkaji
- J420.673H
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 881
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Compound notes
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