| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:52:34 UTC |
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| Update Date | 2016-11-09 01:22:37 UTC |
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| Accession Number | CHEM042146 |
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| Identification |
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| Common Name | CDP-N-methylethanolamine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C12H21N4O11P2 |
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| Average Molecular Mass | 459.264 g/mol |
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| Monoisotopic Mass | 459.068 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-[3,4-dihydroxy-5-({[hydroxy({hydroxy[2-(methylazanidyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-hydroxy-4-imino-4,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium) |
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| Traditional Name | 1-[3,4-dihydroxy-5-({[hydroxy([hydroxy(2-(methylazanidyl)ethoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-hydroxy-4-imino-5H-1λ⁵-pyrimidine-1,5-bis(ylium) |
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| SMILES | C[N-]CCOP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)[N+]1=C[CH+]C(=N)N=C1O |
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| InChI Identifier | InChI=1S/C12H20N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H3-,13,15,19,20,21,22,23)/p+1 |
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| InChI Key | UGFWWORRWRVUAP-UHFFFAOYSA-O |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Pyrimidine nucleotides |
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| Sub Class | Pyrimidine ribonucleotides |
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| Direct Parent | Pyrimidine ribonucleoside diphosphates |
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| Alternative Parents | |
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| Substituents | - Pyrimidine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Hydropyrimidine
- 5,6-dihydropyrimidine
- Monosaccharide
- Organic phosphoric acid derivative
- Tetrahydrofuran
- Secondary alcohol
- Isourea
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Organic cation
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-6910200000-257addc3e87437d87901 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-5900000000-2e91a628fb62eac27d88 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9600000000-06047f7f32e04c1ac1c8 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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