2TI
Summary
| Name: | (2~{S})-2-[[[(3~{R})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
| Formula: | C14 H26 N2 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 460.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[[(3~{R})-3-acetamido-4-(ethylamino)-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H26N2O11P2/c1-3-15-13(20)11(16-9(2)17)6-7-28(23,27-29(24,25)26)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H2,24,25,26)/t10-,11-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | KGETUINFOFOMSV-USZLWBOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O)=O)O[P](O)(O)=O)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)[C@@H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)C(CCP(=O)(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)NC(=O)C |
