XCY
Summary
| Name: | {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C17 H23 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 426.361 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-[4-[[4-(aminomethyl)phenyl]methylamino]-2-oxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N=C(NCc1ccc(cc1)CN)C=CN2C3OC(C(O)C3)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)cc1 |
| SMILES | CACTVS | 3.341 | NCc1ccc(CNC2=NC(=O)N(C=C2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H23N4O7P/c18-8-11-1-3-12(4-2-11)9-19-15-5-6-21(17(23)20-15)16-7-13(22)14(28-16)10-27-29(24,25)26/h1-6,13-14,16,22H,7-10,18H2,(H,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | ATPQGDDDWMERDD-SQWLQELKSA-N |
