2XM
Summary
| Name: | 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol) |
| Synonyms: | 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol |
| Formula: | C21 H27 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 477.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol |
| OpenEye OEToolkits | 1.7.6 | 2-[4-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-(2-hydroxyethyloxy)phenoxy]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26) |
| InChIKey | InChI | 1.03 | SVAHOUYXRPNIPY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3 |
| SMILES | CACTVS | 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N |
