B7J
Summary
| Name: | 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate) |
| Synonyms: | 5-FodCTP |
| Formula: | C10 H16 N3 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 495.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methanoyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1C(N=C(C(C=O)=C1)N)=O)O2)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | UIFNWSMURHAIJK-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
