A1AMP
Summary
| Name: | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C21 H26 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 442.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazin-7-yl]-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C21H26N6O3S/c1-4-22-21(28)16-10-15-19(26-16)23-11-24-20(15)27-18(12(2)3)14-6-5-13-7-8-25-31(29,30)17(13)9-14/h5-6,9-12,18,25H,4,7-8H2,1-3H3,(H,22,28)(H2,23,24,26,27)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | YEZOZCAEAOEUES-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1 |
| SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C |
