2UK
Summary
| Name: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine |
| Formula: | C16 H28 N7 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 635.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine |
| 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]oxy-oxidanyl-phosphoryl]amino]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | LHAYDHMOTPXJDJ-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)N[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)N[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)(NP(=O)(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)(NP(=O)(O)O)O)O)O)N1 |
