AGO
Summary
| Name: | 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one |
| Formula: | C18 H22 N7 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 653.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 1.5.0 | [[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-4-oxo-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CNc1ccccc1C(=O)O[C@@H]2[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O |
| SMILES | CACTVS | 3.341 | CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)NC(=Nc34)N)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2=O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H22N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,13,16,20H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | RVBPPAHXMWBKDD-CKUKBARFSA-N |
