WFU
Summary
| Name: | (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name) |
| Synonyms: | Glutamyl-5'-O-adenosine phosphoramidate |
| Formula: | C15 H21 N6 O10 P |
| Formal charge: | 0 |
| Formula weight: | 476.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C15H21N6O10P/c16-12-9-13(18-4-17-12)21(5-19-9)14-11(25)10(24)7(31-14)3-30-32(28,29)20-6(15(26)27)1-2-8(22)23/h4-7,10-11,14,24-25H,1-3H2,(H,22,23)(H,26,27)(H2,16,17,18)(H2,20,28,29)/t6-,7+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.06 | CKTPKDBUYLAONN-LTOLZBHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(CCC(=O)O)C(=O)O)O)O)O)N |
