2XL
Summary
| Name: | 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol |
| Synonyms: | 5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol |
| Formula: | C18 H21 N5 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 403.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol |
| OpenEye OEToolkits | 1.7.6 | 5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c(sc1c2cc(O)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N |
| InChI | InChI | 1.03 | InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23) |
| InChIKey | InChI | 1.03 | UFTDEMPMKXDHOK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3 |
| SMILES | CACTVS | 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n3)N)N |
