SFD
Summary
| Name: | (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID |
| Synonyms: | N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE |
| Formula: | C27 H35 N9 O18 P2 S |
| Formal charge: | 0 |
| Formula weight: | 867.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (5S)-10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2,3,4-trihydroxy-pentyl]-7,8-dimethyl-2,4-dioxo-4aH-benzo[g]pteridine-5-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C |
| 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=NC(=O)NC(=O)[C@H]6N(c2cc1C)[S](O)(=O)=O |
| 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=NC(=O)NC(=O)[CH]6N(c2cc1C)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)[N@](C3C(=O)NC(=O)N=C3N2C[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)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | WCBOBURWKHIISA-LDVRFEIFSA-N |
