XDC
Summary
| Name: | Phosphocreatine |
| Synonyms: | N-methyl-N-(N'-phosphonocarbamimidoyl)glycine |
| Formula: | C4 H10 N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 211.113 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N-(N'-phosphonocarbamimidoyl)glycine |
| OpenEye OEToolkits | 2.0.7 | 2-[methyl-(~{N}'-phosphonocarbamimidoyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N/C(=N/P(=O)(O)O)N(C)CC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) |
| InChIKey | InChI | 1.06 | DRBBFCLWYRJSJZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC(O)=O)C(N)=N[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CN(CC(O)=O)C(N)=N[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)O)C(=NP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC(=O)O)C(=NP(=O)(O)O)N |
