V96
Summary
| Name: | 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
| Formula: | C25 H17 N O13 |
| Formal charge: | 0 |
| Formula weight: | 539.401 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | VRXULZFQCGXCRV-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C[C@@H](C(=O)O)N)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CC(C(=O)O)N)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O |
