ZKE
Summary
| Name: | Mevaldyl-Coenzyme A |
| Synonyms: | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) |
| Formula: | C27 H46 N7 O20 P3 S |
| Formal charge: | 0 |
| Formula weight: | 913.675 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R})-5-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-3,5-bis(oxidanyl)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | RGCJQGNQJYHPPZ-NLYQEGKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(C[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)CC(O)=O |
| SMILES | CACTVS | 3.385 | C[C](O)(C[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](C[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)(CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)O)O |
