ZRD
Summary
| Name: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
| Formula: | C13 H13 F N6 S2 |
| Formal charge: | 0 |
| Formula weight: | 336.411 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{R},7~{a}~{R})-6-(5-fluoranylpyrimidin-2-yl)-7~{a}-(1,2-thiazol-5-yl)-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1 |
| InChI | InChI | 1.03 | InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | JTNSTOMSFFQQFP-SDBXPKJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CN(C[C@H]2CS1)c3ncc(F)cn3)c4sncc4 |
| SMILES | CACTVS | 3.385 | NC1=N[C]2(CN(C[CH]2CS1)c3ncc(F)cn3)c4sncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnsc1[C@]23CN(C[C@H]2CSC(=N3)N)c4ncc(cn4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnsc1C23CN(CC2CSC(=N3)N)c4ncc(cn4)F |
