AGN
Summary
| Name: | PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER |
| Formula: | C18 H24 N7 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 639.344 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine |
| OpenEye OEToolkits | 1.5.0 | [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC |
| SMILES_CANONICAL | CACTVS | 3.341 | CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES | CACTVS | 3.341 | CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | KKDONOVTNFZJLO-YNEHKIRRSA-N |
