Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-methylsulfonyl-, carbamate
Basic information
- CAS
5091-31-6- Standard SMILES
CO[C@]12C3C(CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@H]2COC(N)=O)N3S(C)(=O)=O- InChIKey
MYXRRXIOADSTIW-IVPXTRFFSA-N- Molecular formula
- C16H20N4O7S
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.10527016
Names & identifiers
- Preferred name
- Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-methylsulfonyl-, carbamate
- IUPAC
- [(7R,8S)-11-amino-7-methoxy-12-methyl-5-methylsulfonyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Names & synonyms
BRN 09046465091-31-6Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-methylsulfonyl-, carbamateRefChem:320450DTXSID50965175[(8S,8aR)-6-Amino-1-(methanesulfonyl)-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-Amino-1-(methanesulfonyl)-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
5091-31-6- PubChem CID
- 21165
- DTXSID
DTXSID50965175
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 995
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