MQA
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 |
| Synonyms: | Mitomycin A |
| Formula: | C16 H19 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 349.339 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C2=C(C(=O)C(OC)=C1C)C(C4(OC)N2CC3NC34)COC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O |
| SMILES | CACTVS | 3.341 | COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(OC)[CH]4N[CH]4CN23)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | 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 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | HYFMSAFINFJTFH-NGSRAFSJSA-N |
