60U
Summary
| Name: | 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile |
| Formula: | C19 H20 F N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 429.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile |
| OpenEye OEToolkits | 2.0.4 | 5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(4-ethoxy-5-fluoranyl-6-methyl-pyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophene-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(sc(C#N)cc1)C23CN(CC2C(N(C)\C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C |
| InChI | InChI | 1.03 | InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | NAIWJSDALLQSJO-BUXKBTBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N |
| SMILES | CACTVS | 3.385 | CCOc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OCC)F)C)c4ccc(s4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCOc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)F |
