20V
Summary
| Name: | 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid |
| Synonyms: | PPNDS Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonic acid) |
| Formula: | C18 H15 N4 O14 P S2 |
| Formal charge: | 0 |
| Formula weight: | 606.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]-7-nitro-naphthalene-1,5-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+ |
| InChIKey | InChI | 1.03 | CMVLDSZYDWJTCG-QZQOTICOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(c(n1)N=Nc2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O |
