C7R
Summary
| Name: | 2'-deoxy-5'-O-thiophosphonocytidine |
| Synonyms: | 2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1) |
| Formula: | C9 H14 N3 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 323.263 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5'-O-thiophosphonocytidine |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(S)(O)(OCC1OC(CC1O)N2C=CC(=NC2=O)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | FHBXKBNKQMSUIJ-SHYZEUOFSA-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)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(S)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)S)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)S)O |
