CA5
Summary
| Name: | COA-S-ACETYL 5-BROMOTRYPTAMINE |
| Formula: | C33 H47 Br N9 O17 P3 S |
| Formal charge: | 0 |
| Formula weight: | 1046.667 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)-17-(5-bromo-1H-indol-3-yl)-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaheptadec-1-yl 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 [[(3R)-4-[[3-[2-[2-[2-(5-bromo-1H-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1ccc2c(c1)c(cn2)CCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | BBDVCGJBELWXIQ-GMHMEAMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45 |
| SMILES | CACTVS | 3.385 | 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)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | 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)NCCSCC(=O)NCCc4c[nH]c5c4cc(cc5)Br)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cc(cc5)Br)O |
