MQA

[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-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 carbamate

Created: 2009-04-06
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count4
Bond Count47
Aromatic Bond Count0
2D diagram of MQA
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Chemical Component Summary

Name[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-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 carbamate
SynonymsMitomycin A
Systematic Name (OpenEye OEToolkits)n/a
FormulaC16 H19 N3 O6
Molecular Weight349.339
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C2=C(C(=O)C(OC)=C1C)C(C4(OC)N2CC3NC34)COC(=O)N
SMILESCACTVS3.341COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(OC)[CH]4N[CH]4CN23)C1=O
SMILESOpenEye OEToolkits1.5.0CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC
Canonical SMILESCACTVS3.341 COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=C(C(=O)C2=C(C1=O)[N@@]3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC
InChIInChI1.03 InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
InChIKeyInChI1.03 HYFMSAFINFJTFH-NGSRAFSJSA-N

Related Resource References

Resource NameReference
PubChem 19972
ChEMBL CHEMBL298359
ChEBI CHEBI:85412
CCDC/CSD SAZCEB