Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:51 UTC |
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Update Date | 2022-03-07 02:51:52 UTC |
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HMDB ID | HMDB0015139 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganciclovir |
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Description | Ganciclovir is only found in individuals that have used or taken this drug. It is an acyclovir analog that is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections. [PubChem]Ganciclovir's antiviral activity inhibits virus replication. This inhibitory action is highly selective as the drug must be converted to the active form by a virus-encoded cellular enzyme, thymidine kinase (TK). TK catalyzes phosphorylation of ganciclovir to the monophosphate, which is then subsequently converted into the diphosphate by cellular guanylate kinase and into the triphosphate by a number of cellular enzymes. In vitro, ganciclovir triphosphate stops replication of herpes viral DNA. When used as a substrate for viral DNA polymerase, ganciclovir triphosphate competitively inhibits dATP leading to the formation of 'faulty' DNA. This is where ganciclovir triphosphate is incorporated into the DNA strand replacing many of the adenosine bases. This results in the prevention of DNA synthesis, as phosphodiester bridges can longer to be built, destabilizing the strand. Ganciclovir inhibits viral DNA polymerases more effectively than it does cellular polymerase, and chain elongation resumes when ganciclovir is removed. |
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Structure | NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) |
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Synonyms | Value | Source |
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2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol | ChEBI | 2-Amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one | ChEBI | 2-Amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one | ChEBI | 2-Amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol | ChEBI | 2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one | ChEBI | 2-Amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone | ChEBI | 9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine | ChEBI | 9-(1,3-DIHYDROXY-propoxymethane)guanine | ChEBI | 9-[(1,3-Dihydroxy-2-propoxy)methyl]guanine | ChEBI | GA2 | ChEBI | Ganciclovirum | ChEBI | Gancyclovir | ChEBI | Cytovene | Kegg | Vitrasert | Kegg | Zirgan | Kegg | Ganciclovir sodium | HMDB | BIOLF-62 | HMDB | Ganciclovir, monosodium salt | HMDB |
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Chemical Formula | C9H13N5O4 |
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Average Molecular Weight | 255.2306 |
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Monoisotopic Molecular Weight | 255.096753929 |
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IUPAC Name | 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1H-purin-6-one |
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Traditional Name | gancyclovir |
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CAS Registry Number | 82410-32-0 |
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SMILES | NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 |
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InChI Identifier | InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) |
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InChI Key | IRSCQMHQWWYFCW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | Hypoxanthines |
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Alternative Parents | |
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Substituents | - 6-oxopurine
- Hypoxanthine
- Aminopyrimidine
- Pyrimidone
- Glycerolipid
- N-substituted imidazole
- Pyrimidine
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Azacycle
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Alcohol
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 250 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 11.6 g/L | Not Available | LogP | -1.7 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ganciclovir,1TMS,isomer #1 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N)[NH]C2=O | 2543.6 | Semi standard non polar | 33892256 | Ganciclovir,1TMS,isomer #2 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO)C(=O)[NH]1 | 2640.8 | Semi standard non polar | 33892256 | Ganciclovir,1TMS,isomer #3 | C[Si](C)(C)N1C(N)=NC2=C(N=CN2COC(CO)CO)C1=O | 2690.4 | Semi standard non polar | 33892256 | Ganciclovir,2TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N)[NH]C2=O | 2502.6 | Semi standard non polar | 33892256 | Ganciclovir,2TMS,isomer #2 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C)C(=O)[NH]1 | 2524.6 | Semi standard non polar | 33892256 | Ganciclovir,2TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O | 2597.0 | Semi standard non polar | 33892256 | Ganciclovir,2TMS,isomer #4 | C[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)[NH]1)[Si](C)(C)C | 2570.2 | Semi standard non polar | 33892256 | Ganciclovir,2TMS,isomer #5 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C | 2664.2 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)[NH]1 | 2505.5 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)[NH]1 | 2708.3 | Standard non polar | 33892256 | Ganciclovir,3TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)[NH]1 | 3765.1 | Standard polar | 33892256 | Ganciclovir,3TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O | 2551.7 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O | 2635.6 | Standard non polar | 33892256 | Ganciclovir,3TMS,isomer #2 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O | 3892.8 | Standard polar | 33892256 | Ganciclovir,3TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 2532.9 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 2848.8 | Standard non polar | 33892256 | Ganciclovir,3TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 3665.6 | Standard polar | 33892256 | Ganciclovir,3TMS,isomer #4 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 2608.0 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #4 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 2753.6 | Standard non polar | 33892256 | Ganciclovir,3TMS,isomer #4 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 3730.2 | Standard polar | 33892256 | Ganciclovir,3TMS,isomer #5 | C[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C | 2685.2 | Semi standard non polar | 33892256 | Ganciclovir,3TMS,isomer #5 | C[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C | 2865.8 | Standard non polar | 33892256 | Ganciclovir,3TMS,isomer #5 | C[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C)[Si](C)(C)C | 3693.3 | Standard polar | 33892256 | Ganciclovir,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 2549.2 | Semi standard non polar | 33892256 | Ganciclovir,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 2787.6 | Standard non polar | 33892256 | Ganciclovir,4TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O | 3332.6 | Standard polar | 33892256 | Ganciclovir,4TMS,isomer #2 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 2601.0 | Semi standard non polar | 33892256 | Ganciclovir,4TMS,isomer #2 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 2703.6 | Standard non polar | 33892256 | Ganciclovir,4TMS,isomer #2 | C[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C | 3399.8 | Standard polar | 33892256 | Ganciclovir,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 2652.4 | Semi standard non polar | 33892256 | Ganciclovir,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 2862.9 | Standard non polar | 33892256 | Ganciclovir,4TMS,isomer #3 | C[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 3327.6 | Standard polar | 33892256 | Ganciclovir,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 2645.6 | Semi standard non polar | 33892256 | Ganciclovir,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 2823.2 | Standard non polar | 33892256 | Ganciclovir,5TMS,isomer #1 | C[Si](C)(C)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O | 3064.3 | Standard polar | 33892256 | Ganciclovir,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N)[NH]C2=O | 2785.9 | Semi standard non polar | 33892256 | Ganciclovir,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO)C(=O)[NH]1 | 2868.3 | Semi standard non polar | 33892256 | Ganciclovir,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(N=CN2COC(CO)CO)C1=O | 2883.3 | Semi standard non polar | 33892256 | Ganciclovir,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N)[NH]C2=O | 2949.5 | Semi standard non polar | 33892256 | Ganciclovir,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 2970.4 | Semi standard non polar | 33892256 | Ganciclovir,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O | 3042.4 | Semi standard non polar | 33892256 | Ganciclovir,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)[NH]1)[Si](C)(C)C(C)(C)C | 3002.2 | Semi standard non polar | 33892256 | Ganciclovir,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C(C)(C)C | 3083.8 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 3159.2 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 3288.7 | Standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 3796.1 | Standard polar | 33892256 | Ganciclovir,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O | 3235.4 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O | 3245.3 | Standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O | 3884.8 | Standard polar | 33892256 | Ganciclovir,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3130.4 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3417.9 | Standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3679.9 | Standard polar | 33892256 | Ganciclovir,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3237.1 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3324.3 | Standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3713.7 | Standard polar | 33892256 | Ganciclovir,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3254.5 | Semi standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3408.2 | Standard non polar | 33892256 | Ganciclovir,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2COC(CO)CO)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3651.3 | Standard polar | 33892256 | Ganciclovir,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3306.7 | Semi standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3557.3 | Standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O | 3536.9 | Standard polar | 33892256 | Ganciclovir,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3415.1 | Semi standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3466.6 | Standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2COC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 3575.0 | Standard polar | 33892256 | Ganciclovir,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3400.7 | Semi standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3582.9 | Standard non polar | 33892256 | Ganciclovir,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(CO)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3514.3 | Standard polar | 33892256 | Ganciclovir,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3565.1 | Semi standard non polar | 33892256 | Ganciclovir,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3688.7 | Standard non polar | 33892256 | Ganciclovir,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O | 3408.6 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Ganciclovir GC-MS (Non-derivatized) - 70eV, Positive | splash10-003r-9650000000-8833f26b2a4a485cc527 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganciclovir GC-MS (2 TMS) - 70eV, Positive | splash10-0uea-4944000000-abdc13da6e0d228949c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganciclovir GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , negative-QTOF | splash10-0gb9-0090000000-b4bf1558f31e6cd80503 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , negative-QTOF | splash10-014i-1090000000-80a7b4d22e1375eb8a4d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , negative-QTOF | splash10-000j-9610000000-c3053bd735d9f92930bf | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , negative-QTOF | splash10-007a-9300000000-392c976e03c2a82984cc | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , negative-QTOF | splash10-00di-9000000000-168468ed262e2df62267 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , positive-QTOF | splash10-0a4r-0490000000-0a16ac79577fd707fd15 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , positive-QTOF | splash10-0udi-0920000000-16d50b83e7be32f4db70 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , positive-QTOF | splash10-0udi-1900000000-2eca31ed3c60988970dc | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , positive-QTOF | splash10-0udu-2900000000-fd85740333fbb29714c8 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-QQ , positive-QTOF | splash10-01pc-3900000000-81b422bf6764161bcb0f | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ganciclovir LC-ESI-IT , positive-QTOF | splash10-0udi-0900000000-618946bbba03bdf5db19 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 10V, Positive-QTOF | splash10-0udi-0930000000-70cd640f0189ec01f99e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 20V, Positive-QTOF | splash10-0udi-0900000000-fc49c7f073ae10ab487c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 40V, Positive-QTOF | splash10-0udr-0900000000-d80c22cdcb2574987d4f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 10V, Negative-QTOF | splash10-0udi-1590000000-0f6062547f6f0b5361fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 20V, Negative-QTOF | splash10-0udi-1950000000-44b53e03563a8182d288 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 40V, Negative-QTOF | splash10-0pbc-4900000000-7a563bb9b702e9ef5287 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 10V, Positive-QTOF | splash10-0udi-0930000000-8591208e148c4533f09f | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 20V, Positive-QTOF | splash10-0udi-0900000000-f2cc24b91d79a58f5388 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 40V, Positive-QTOF | splash10-000i-1900000000-ca0f90024b546ecff4a6 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 10V, Negative-QTOF | splash10-0udi-1290000000-33f6d44fd5c47d6bd926 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 20V, Negative-QTOF | splash10-0udi-0900000000-5e48c6b7e667862711a5 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganciclovir 40V, Negative-QTOF | splash10-053u-5900000000-168c679102de3c71bc14 | 2021-10-11 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01004 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01004 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB01004 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 3336 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Ganciclovir |
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METLIN ID | Not Available |
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PubChem Compound | 3454 |
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PDB ID | Not Available |
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ChEBI ID | 465284 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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