| Sonrisas canónicas | C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
|---|---|
| IUPAC Name | [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate |
| InChIKey | ZWDWDTXYXXJLJB-RRKCRQDMSA-N |
| INCHI | 1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 |
| Isómeros SMILES | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| PubChem CID | 65129 |
| Peso molecular | 617.77 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Nucleosides, nucleotides, and analogues |
| Clase | Pyrimidine nucleotides |
| Subclass | Pyrimidine deoxyribonucleotides |
| Intermediate Tree Nodes | Pyrimidine deoxyribonucleoside triphosphates |
| Direct Parent | Pyrimidine 2'-deoxyribonucleoside triphosphates |
| Alternative Parents | Pyrimidones Halopyrimidines Monoalkyl phosphates Aryl iodides Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidine 2'-deoxyribonucleoside triphosphate - Halopyrimidine - Monoalkyl phosphate - Pyrimidone - Aryl halide - Aryl iodide - Hydropyrimidine - Pyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Secondary alcohol - Urea - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organoiodide - Alcohol - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. |
| External Descriptors | Not available |
| Peso molecular | 594.040 g/mol |
|---|---|
| XLogP3 | -4.800 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 8 |
| Exact Mass | 593.87 Da |
| Monoisotopic Mass | 593.87 Da |
| Topological Polar Surface Area | 239.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 857.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
