| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:56:52 UTC |
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| Update Date | 2016-11-09 01:15:57 UTC |
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| Accession Number | CHEM019249 |
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| Identification |
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| Common Name | Valganciclovir hydrochloride |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Valcyte | Kegg | | 3-Hydroxy-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl (2S)-2-amino-3-methylbutanoic acid hydrochloride | Generator | | [2-[(2-amino-6-oxo-3H-Purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoic acid;hydrochloride | Generator | | Ganciclovir L-valyl ester | MeSH | | Valganciclovir | MeSH | | Valganciclovir hydrochloride | MeSH | | Valcyt | MeSH |
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| Chemical Formula | C14H23ClN6O5 |
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| Average Molecular Mass | 390.830 g/mol |
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| Monoisotopic Mass | 390.142 g/mol |
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| CAS Registry Number | 175865-59-5 |
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| IUPAC Name | 3-hydroxy-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl (2S)-2-amino-3-methylbutanoate hydrochloride |
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| Traditional Name | valganciclovir hydrochloride |
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| SMILES | Cl.[H]C(CO)(COC(=O)[C@@]([H])(N)C(C)C)OCN1C=NC2=C1NC(=N)N=C2O |
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| InChI Identifier | InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1 |
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| InChI Key | ZORWARFPXPVJLW-MTFPJWTKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- Valine or derivatives
- 6-oxopurine
- Hypoxanthine
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Pyrimidone
- Glycerolipid
- Fatty acid ester
- Pyrimidine
- Fatty acyl
- N-substituted imidazole
- Imidazole
- Vinylogous amide
- Azole
- Heteroaromatic compound
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organooxygen compound
- Primary alcohol
- Primary amine
- Hydrochloride
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0006-0009000000-07198f7c5f3ec65cd3b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0009000000-07198f7c5f3ec65cd3b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0009000000-07198f7c5f3ec65cd3b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-6fa19cdf4ba7f2d74205 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-6fa19cdf4ba7f2d74205 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-6fa19cdf4ba7f2d74205 | 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 | 110632 |
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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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