UGR
Summary
| Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
| Formula: | C26 H26 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 534.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H26N6O5S/c27-17(26(35)36)7-8-38-12-19-21(33)22(34)25(37-19)32-11-16(20-23(28)30-13-31-24(20)32)6-5-14-9-15-3-1-2-4-18(15)29-10-14/h1-4,9-11,13,17,19,21-22,25,33-34H,7-8,12,27H2,(H,35,36)(H2,28,30,31)/t17-,19+,21+,22+,25+/m0/s1 |
| InChIKey | InChI | 1.06 | SPMFBZXXQBXKFX-LUOSIZPJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cnc4ccccc4c3)c5c(N)ncnc25)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3cnc4ccccc4c3)c5c(N)ncnc25)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CSCC[C@@H](C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CSCCC(C(=O)O)N)O)O |
