4SC
Summary
| Name: | 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate) |
| Formula: | C10 H16 N3 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 337.289 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-thiolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1SC(CC1O)N1C=C(C)C(N)=NC1=O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(21-8)4-19-20(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | GBRJOHLRKRNNCY-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)N=C1N |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)S2)C(=O)N=C1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](S2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N=C1N)C2CC(C(S2)COP(=O)(O)O)O |
