| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2024-09-11 23:14:00 UTC |
|---|
| Updated at | 2024-09-11 23:14:00 UTC |
|---|
| NP-MRD ID | NP0339722 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | CDP-N-dimethylethanolamine |
|---|
| Description | CDP-N-dimethylethanolamine belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on CDP-N-dimethylethanolamine. |
|---|
| Structure | C[N+](C)CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O InChI=1/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/q+1/p-2 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C13H22N4O11P2 |
|---|
| Average Mass | 472.2840 Da |
|---|
| Monoisotopic Mass | 472.07658 Da |
|---|
| IUPAC Name | (2-{[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)dimethylazaniumyl |
|---|
| Traditional Name | {2-[({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]ethyl}dimethylammonio |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[N+](C)CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O |
|---|
| InChI Identifier | InChI=1/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/q+1/p-2 |
|---|
| InChI Key | GAEJDVMRVUVISL-UHFFFAOYNA-L |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Nucleosides, nucleotides, and analogues |
|---|
| Class | Pyrimidine nucleotides |
|---|
| Sub Class | Pyrimidine ribonucleotides |
|---|
| Direct Parent | Pyrimidine ribonucleoside diphosphates |
|---|
| Alternative Parents | |
|---|
| Substituents | - Pyrimidine ribonucleoside diphosphate
- Pentose-5-phosphate
- Pentose phosphate
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- Monosaccharide phosphate
- Organic pyrophosphate
- Aminopyrimidine
- Pyrimidone
- Hydropyrimidine
- Phosphoric acid ester
- Monosaccharide
- Pyrimidine
- Imidolactam
- Alkyl phosphate
- Organic phosphoric acid derivative
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Amine
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic anion
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|