A1AH3
Summary
| Name: | {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate |
| Formula: | C17 H23 N5 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 583.337 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(O)OC1COP(=O)(O)OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21 |
| InChI | InChI | 1.06 | InChI=1S/C17H23N5O14P2/c18-5-17(10-2-1-7-15(19)20-6-21-22(7)10)14(26)12(24)9(35-17)4-33-38(30,31)36-37(28,29)32-3-8-11(23)13(25)16(27)34-8/h1-2,6,8-9,11-14,16,23-27H,3-4H2,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.06 | OXUMWBCVIOHGKL-AFOAYCNSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C#N |
| SMILES | CACTVS | 3.385 | Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)C#N |
