11B
Summary
| Name: | (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| Formula: | C23 H31 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 506.489 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-3-oxo-5-pentyl-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-1-phenylmethoxycarbonylaminohexyl]phosphoryl]oxy-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES | CACTVS | 3.341 | CCCCC[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCCCC)NC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CCCCC)NC(=O)OCc2ccccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C23H31N4O7P/c1-2-3-5-13-19(27-23(30)33-15-16-9-6-4-7-10-16)35(31,32)34-20(21(28)29)17-11-8-12-18(14-17)26-22(24)25/h4,6-12,14,19-20H,2-3,5,13,15H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H4,24,25,26)/t19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | XFGOBDZHGXXQBF-UXHICEINSA-N |
