A1CU0
Summary
| Name: | 2'-deoxycytidine-5'-(alpha-thio)-triphosphate, Sp isomer |
| Synonyms: | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] phosphono hydrogen phosphate, Sp isomer |
| Formula: | C9 H16 N3 O12 P3 S |
| Formal charge: | 0 |
| Formula weight: | 483.223 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H16N3O12P3S/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(22-8)4-21-27(20,28)24-26(18,19)23-25(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,28)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+,27-/m0/s1 |
| InChIKey | InChI | 1.06 | CBYOGVVSAABFCZ-HAHHPWOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=S)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O |
