60S
Summary
| Name: | 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile |
| Formula: | C18 H19 F N8 O S |
| Formal charge: | 0 |
| Formula weight: | 414.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-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-[5-fluoranyl-4-methyl-6-(methylamino)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 | C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(\C(=N)N3)C)c4sc(cc4)C#N |
| InChI | InChI | 1.03 | InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | ZGUINBOSNMEMBB-VOJFVSQTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N |
| SMILES | CACTVS | 3.385 | CNc1nc(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)NC)F)C)c4ccc(s4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)NC)F |
