PPG
Summary
| Name: | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
| Formula: | C14 H20 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 389.298 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E,2E)-4-(2-azanylethoxy)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]but-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCc1cnc(c(O)c1C/N=C(\C=C\OCCN)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+ |
| InChIKey | InChI | 1.03 | OBCQKAZQAHYUOZ-CALQLVRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O |
| SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=COCCN)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\OCCN)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=COCCN)C(=O)O)O |
