D00
Summary
| Name: | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) |
| Formula: | C11 H18 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 335.25 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[4-(ethylamino)-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)N=C(NCC)C=C1)CC2O |
| InChI | InChI | 1.03 | InChI=1S/C11H18N3O7P/c1-2-12-9-3-4-14(11(16)13-9)10-5-7(15)8(21-10)6-20-22(17,18)19/h3-4,7-8,10,15H,2,5-6H2,1H3,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | CLGIJIDGLSCEMM-QXFUBDJGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | CCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O |
