F2N
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE |
| Synonyms: | 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTIDE |
| Formula: | C36 H43 N9 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 919.725 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N2c1cc(c(cc1N(C3=C2C(=O)NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)CCc7ccccc7 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccccc7)c2cc1C)C(=O)NC(=O)N6 |
| SMILES | CACTVS | 3.341 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccccc7)c2cc1C)C(=O)NC(=O)N6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccccc7 |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccccc7 |
| InChI | InChI | 1.03 | InChI=1S/C36H43N9O16P2/c1-17-10-20-21(11-18(17)2)45(25(48)9-8-19-6-4-3-5-7-19)27-33(41-36(53)42-34(27)52)43(20)12-22(46)28(49)23(47)13-58-62(54,55)61-63(56,57)59-14-24-29(50)30(51)35(60-24)44-16-40-26-31(37)38-15-39-32(26)44/h3-7,10-11,15-16,22-24,28-30,35,46-47,49-51H,8-9,12-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t22-,23+,24+,28-,29+,30+,35+/m0/s1 |
| InChIKey | InChI | 1.03 | ASOSNULLFLNYFZ-NEHYRMIBSA-N |
