UF9
Summary
| Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
| Formula: | C23 H25 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 483.54 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-phenylethynyl)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/C23H25N5O5S/c24-15(23(31)32)8-9-34-11-16-18(29)19(30)22(33-16)28-10-14(7-6-13-4-2-1-3-5-13)17-20(25)26-12-27-21(17)28/h1-5,10,12,15-16,18-19,22,29-30H,8-9,11,24H2,(H,31,32)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | ARBIWWNISHROOL-XVZIYINBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O |
