HAX
Summary
| Name: | N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A |
| Formula: | C23 H39 N8 O18 P3 |
| Formal charge: | 0 |
| Formula weight: | 808.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-[(3-{[4-(hydroxyamino)-4-oxobutyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[[4-(hydroxyamino)-4-oxo-butyl]amino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NO)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)NO |
| SMILES | CACTVS | 3.341 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCCC(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCC(=O)NO)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCC(=O)NO)O |
| InChI | InChI | 1.03 | InChI=1S/C23H39N8O18P3/c1-23(2,18(35)21(36)26-7-5-13(32)25-6-3-4-14(33)30-37)9-46-52(43,44)49-51(41,42)45-8-12-17(48-50(38,39)40)16(34)22(47-12)31-11-29-15-19(24)27-10-28-20(15)31/h10-12,16-18,22,34-35,37H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,30,33)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t12-,16-,17-,18+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | UCBQLSAQGRRAIX-GRFIIANRSA-N |
