58A
Summary
| Name: | 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
| Synonyms: | cytidinediphosphate-dioleoylglycerol CDP-1,2-dioleoyl-sn-glycerol |
| Formula: | C48 H85 N3 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 1006.147 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
| OpenEye OEToolkits | 1.9.2 | [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-octadec-9-enoyloxy-propyl] (E)-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCC\C=C\CCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1 |
| InChIKey | InChI | 1.03 | WVVFFOKRFKIBHD-ZIPNUMAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C\CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
