Mitomycin Impurity 8

HCID 334045

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Basic information

CAS: 78776-06-4
Standard SMILES: COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(N)=O)C1=O
InChIKey: BPQXSMWEVBFHQX-UHFFFAOYSA-N
Molecular formula: C16H17N3O7
Average molar mass: 363.32 g/mol
Monoisotopic mass: 363.10664989

Names & identifiers

Preferred name: Mitomycin Impurity 8
IUPAC: (3-carbamoyloxy-6-methoxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate

Names & synonyms

78776-06-4NSC-338266Mitomycin Impurity 8(1-(carbamoyloxy)-7-methoxy-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl)methyl carbamate[1-(Carbamoyloxy)-7-methoxy-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl]methyl carbamateNSC338266CHEMBL430126DTXSID80318973

Database identifiers

CAS: 78776-06-4
PubChem CID: 334045
DTXSID: DTXSID80318973
ChEMBL: CHEMBL430126

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 153 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 704

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