S3A
Summary
| Name: | (2~{S})-2-[[[(3~{R})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
| Formula: | C12 H21 N O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 433.242 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[[(3~{R})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H21NO12P2/c1-7(14)13-9(12(19)20)4-5-26(21,25-27(22,23)24)6-8(11(17)18)2-3-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,22,23,24)/t8-,9-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | GAWJDXYZTLOFMC-UXDGFGRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O |
