ZFW
Summary
| Name: | 4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine |
| Formula: | C25 H34 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 552.02 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4-[(4-azanyl-5-chloranyl-pyrimidin-2-yl)amino]-2-methyl-5-propan-2-yloxy-phenyl]piperidin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)Oc1cc(c(C)cc1Nc1nc(N)c(Cl)cn1)C1CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C25H34ClN5O7/c1-11(2)37-17-9-14(12(3)8-16(17)29-25-28-10-15(26)22(27)30-25)13-4-6-31(7-5-13)23-20(34)18(32)19(33)21(38-23)24(35)36/h8-11,13,18-21,23,32-34H,4-7H2,1-3H3,(H,35,36)(H3,27,28,29,30)/t18-,19-,20+,21-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | SFTKCGCNKCPXPY-KHYDEXNFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cc(C2CCN(CC2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(C)cc1Nc4ncc(Cl)c(N)n4 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1cc(C2CCN(CC2)[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)c(C)cc1Nc4ncc(Cl)c(N)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1C2CCN(CC2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC(C)C)Nc4ncc(c(n4)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1C2CCN(CC2)C3C(C(C(C(O3)C(=O)O)O)O)O)OC(C)C)Nc4ncc(c(n4)N)Cl |
