JGC
Summary
| Name: | Flavin mononucleotide (semi-quinone intermediate) |
| Synonyms: | [(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
| Formula: | C17 H23 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 458.36 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1 |
| InChIKey | InChI | 1.06 | JNFNEOXSUODPSY-DGAVXFQQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N[C@H]3C(=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[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@H]3N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(C(COP(=O)(O)O)O)O)O |
