WP9
Summary
| Name: | ~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate |
| Formula: | C21 H33 N4 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 548.547 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H33N4O9PS/c1-21(2,13-34-35(31,32)33-12-14(22)11-26)18(28)19(29)25-8-7-17(27)24-9-10-36-20(30)15-5-3-4-6-16(15)23/h3-6,11,14,18,28H,7-10,12-13,22-23H2,1-2H3,(H,24,27)(H,25,29)(H,31,32)/t14-,18+/m1/s1 |
| InChIKey | InChI | 1.06 | CMCFYAYZTKTCDB-KDOFPFPSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[C@H](N)C=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[CH](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OC[C@@H](C=O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OCC(C=O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N)O |
