NHO
Summary
| Name: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE |
| Formula: | C26 H35 N8 O18 P2 |
| Formal charge: | 1 |
| Formula weight: | 809.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.5.0 | (2S,5S)-2-amino-5-[3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC(=O)[C@@H](O)c1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CC(=O)[CH](O)c1cc[n+](cc1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c[n+](cc(c1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c[n+](cc(c1C(C(=O)CC(C(=O)O)N)O)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | RSVNLFPFYXGAGU-GIBQRGJUSA-O |
