6NR
Summary
| Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
| Formula: | C16 H20 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 408.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-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 | 1.03 | InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | XLTWYAYAFLGUEQ-OPYVMVOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C#N |
