9OR
Summary
| Name: | 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid |
| Formula: | C20 H25 N4 O12 P |
| Formal charge: | 0 |
| Formula weight: | 544.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1~{H}-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | RCUDPEFJZXSTHZ-AHIWAGSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)[N](=C3C(=[N]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)[N](=C3C(=[N]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O |
