B8C
Summary
| Name: | (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid |
| Formula: | C21 H25 N4 O15 P |
| Formal charge: | 0 |
| Formula weight: | 604.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25N4O15P/c1-7-3-9-10(4-8(7)2)25(5-11(26)13(28)12(27)6-39-41(36,37)38)18-21(24-9,19(34)23-20(35)22-18)40-15(17(32)33)14(29)16(30)31/h3-4,11-13,24,26-29H,5-6H2,1-2H3,(H,30,31)(H,32,33)(H,23,34,35)(H2,36,37,38)/b15-14+/t11-,12-,13-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | CYUZEIATLQOYCB-IVDAFHBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C |
| SMILES | CACTVS | 3.385 | Cc1cc2N[C]3(OC(C(O)=O)=C(O)C(O)=O)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OC(=C(C(=O)O)O)C(=O)O)CC(C(C(COP(=O)(O)O)O)O)O |
