K9E
Summary
| Name: | [4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C12 H19 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 350.262 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(~{E})-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H19N2O8P/c1-8-11(18)10(3-14-12(5-15,6-16)7-17)9(2-13-8)4-22-23(19,20)21/h2-3,15-18H,4-7H2,1H3,(H2,19,20,21)/b14-3+ |
| InChIKey | InChI | 1.06 | GKGTZXISICTHPS-LZWSPWQCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)(CO)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)(CO)CO)O |
