5WA
Summary
| Name: | (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol |
| Synonyms: | (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine |
| Formula: | C17 H20 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 344.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol |
| OpenEye OEToolkits | 1.6.1 | (1R)-3-[2,4-bis(azanyl)-6-methyl-pyrimidin-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N |
| SMILES | CACTVS | 3.352 | COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | MRGVCWULZNEIIL-LBPRGKRZSA-N |
