2UJ
Summary
| Name: | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C16 H27 N6 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 636.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.9.2 | [[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[6-oxidanylidene-2-[3-(propanoylamino)propylamino]-3H-purin-9-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | KIAPQLNGDDMAAR-PMXXHBEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1 |
| SMILES | CACTVS | 3.385 | CCC(=O)NCCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1 |
