OJU
Summary
| Name: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium |
| Synonyms: | Cytidine-diphosphate with a thiol-reactive chloroacetamide (cross-linker) |
| Formula: | C18 H33 Cl N5 O12 P2 |
| Formal charge: | 1 |
| Formula weight: | 608.881 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H32ClN5O12P2/c1-24(2,7-3-5-21-14(25)10-19)8-9-33-37(29,30)36-38(31,32)34-11-12-15(26)16(27)17(35-12)23-6-4-13(20)22-18(23)28/h4,6,12,15-17,26-27H,3,5,7-11H2,1-2H3,(H4-,20,21,22,25,28,29,30,31,32)/p+1 |
| InChIKey | InChI | 1.06 | WZACJIDOHFHVTD-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N |
| SMILES | CACTVS | 3.385 | C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[N+](C)(CCCNC(=O)CCl)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C[N+](C)(CCCNC(=O)CCl)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O |
