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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:01 UTC
HMDB IDHMDB0015548
Secondary Accession Numbers
  • HMDB15548
Metabolite Identification
Common NameValganciclovir
DescriptionValganciclovir hydrochloride (Valcyte, manufactured by Roche) is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases.
Structure
Data?1582753309
Synonyms
ValueSource
CymevalHMDB
L-Valine, ester with ganciclovirHMDB
Valganciclovir hydrochlorideHMDB
Ganciclovir L-valyl esterHMDB
ValcytHMDB
ValcyteHMDB
Chemical FormulaC14H22N6O5
Average Molecular Weight354.3617
Monoisotopic Molecular Weight354.165167844
IUPAC Name2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate
Traditional Namevalganciclovir
CAS Registry Number175865-60-8
SMILES
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O
InChI Identifier
InChI=1S/C14H22N6O5/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)/t8?,9-/m0/s1
InChI KeyWPVFJKSGQUFQAP-GKAPJAKFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Valine or derivatives
  • Imidazopyrimidine
  • Purine
  • Fatty acid ester
  • Hydroxypyrimidine
  • Glycerolipid
  • Fatty acyl
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.79 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.79 g/LALOGPS
logP-0.81ALOGPS
logP-1.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)7.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area167.08 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity86.6 m³·mol⁻¹ChemAxon
Polarizability34.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.63331661259
DarkChem[M-H]-181.11131661259
DeepCCS[M+H]+179.12530932474
DeepCCS[M-H]-176.76730932474
DeepCCS[M-2H]-210.85830932474
DeepCCS[M+Na]+186.25530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValganciclovirCC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O3722.5Standard polar33892256
ValganciclovirCC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O2649.1Standard non polar33892256
ValganciclovirCC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O3339.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valganciclovir,1TMS,isomer #1CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O3054.2Semi standard non polar33892256
Valganciclovir,1TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O3049.8Semi standard non polar33892256
Valganciclovir,1TMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3076.3Semi standard non polar33892256
Valganciclovir,1TMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O3095.3Semi standard non polar33892256
Valganciclovir,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O2958.4Semi standard non polar33892256
Valganciclovir,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O3019.5Standard non polar33892256
Valganciclovir,2TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O4961.6Standard polar33892256
Valganciclovir,2TMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3009.2Semi standard non polar33892256
Valganciclovir,2TMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3168.4Standard non polar33892256
Valganciclovir,2TMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O5415.6Standard polar33892256
Valganciclovir,2TMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O3032.3Semi standard non polar33892256
Valganciclovir,2TMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O3118.7Standard non polar33892256
Valganciclovir,2TMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O5518.8Standard polar33892256
Valganciclovir,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3029.1Semi standard non polar33892256
Valganciclovir,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3064.5Standard non polar33892256
Valganciclovir,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O5049.2Standard polar33892256
Valganciclovir,2TMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3134.7Semi standard non polar33892256
Valganciclovir,2TMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3098.0Standard non polar33892256
Valganciclovir,2TMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C5064.8Standard polar33892256
Valganciclovir,2TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O3049.5Semi standard non polar33892256
Valganciclovir,2TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O2996.1Standard non polar33892256
Valganciclovir,2TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O5054.2Standard polar33892256
Valganciclovir,2TMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3027.5Semi standard non polar33892256
Valganciclovir,2TMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3226.9Standard non polar33892256
Valganciclovir,2TMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O5355.6Standard polar33892256
Valganciclovir,2TMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3070.5Semi standard non polar33892256
Valganciclovir,2TMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3166.8Standard non polar33892256
Valganciclovir,2TMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O5331.9Standard polar33892256
Valganciclovir,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O2996.3Semi standard non polar33892256
Valganciclovir,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O3071.5Standard non polar33892256
Valganciclovir,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O4586.9Standard polar33892256
Valganciclovir,3TMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3092.7Semi standard non polar33892256
Valganciclovir,3TMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3266.1Standard non polar33892256
Valganciclovir,3TMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4950.5Standard polar33892256
Valganciclovir,3TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3097.3Semi standard non polar33892256
Valganciclovir,3TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3134.1Standard non polar33892256
Valganciclovir,3TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4734.3Standard polar33892256
Valganciclovir,3TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O2998.7Semi standard non polar33892256
Valganciclovir,3TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O3016.2Standard non polar33892256
Valganciclovir,3TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O4768.0Standard polar33892256
Valganciclovir,3TMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3004.4Semi standard non polar33892256
Valganciclovir,3TMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3256.4Standard non polar33892256
Valganciclovir,3TMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4991.7Standard polar33892256
Valganciclovir,3TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3038.5Semi standard non polar33892256
Valganciclovir,3TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3181.2Standard non polar33892256
Valganciclovir,3TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O5010.5Standard polar33892256
Valganciclovir,3TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3179.0Semi standard non polar33892256
Valganciclovir,3TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3173.3Standard non polar33892256
Valganciclovir,3TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4652.6Standard polar33892256
Valganciclovir,3TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3027.2Semi standard non polar33892256
Valganciclovir,3TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3157.4Standard non polar33892256
Valganciclovir,3TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4478.2Standard polar33892256
Valganciclovir,3TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3070.2Semi standard non polar33892256
Valganciclovir,3TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3081.9Standard non polar33892256
Valganciclovir,3TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O4533.7Standard polar33892256
Valganciclovir,3TMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3216.1Semi standard non polar33892256
Valganciclovir,3TMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3119.0Standard non polar33892256
Valganciclovir,3TMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4838.5Standard polar33892256
Valganciclovir,4TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3192.0Semi standard non polar33892256
Valganciclovir,4TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3181.7Standard non polar33892256
Valganciclovir,4TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4263.8Standard polar33892256
Valganciclovir,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3036.4Semi standard non polar33892256
Valganciclovir,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3164.9Standard non polar33892256
Valganciclovir,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4091.5Standard polar33892256
Valganciclovir,4TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3063.3Semi standard non polar33892256
Valganciclovir,4TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O3085.9Standard non polar33892256
Valganciclovir,4TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O4138.4Standard polar33892256
Valganciclovir,4TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3222.9Semi standard non polar33892256
Valganciclovir,4TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3143.0Standard non polar33892256
Valganciclovir,4TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4591.4Standard polar33892256
Valganciclovir,4TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3090.1Semi standard non polar33892256
Valganciclovir,4TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3296.8Standard non polar33892256
Valganciclovir,4TMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4651.5Standard polar33892256
Valganciclovir,4TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3221.6Semi standard non polar33892256
Valganciclovir,4TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3282.7Standard non polar33892256
Valganciclovir,4TMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4161.1Standard polar33892256
Valganciclovir,4TMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3265.8Semi standard non polar33892256
Valganciclovir,4TMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3206.8Standard non polar33892256
Valganciclovir,4TMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C4223.1Standard polar33892256
Valganciclovir,4TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3124.2Semi standard non polar33892256
Valganciclovir,4TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3192.5Standard non polar33892256
Valganciclovir,4TMS,isomer #8CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O4067.8Standard polar33892256
Valganciclovir,5TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3270.6Semi standard non polar33892256
Valganciclovir,5TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3290.9Standard non polar33892256
Valganciclovir,5TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3837.6Standard polar33892256
Valganciclovir,5TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3300.6Semi standard non polar33892256
Valganciclovir,5TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3206.6Standard non polar33892256
Valganciclovir,5TMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3897.6Standard polar33892256
Valganciclovir,5TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3135.2Semi standard non polar33892256
Valganciclovir,5TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3195.9Standard non polar33892256
Valganciclovir,5TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3749.7Standard polar33892256
Valganciclovir,5TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3342.9Semi standard non polar33892256
Valganciclovir,5TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3331.8Standard non polar33892256
Valganciclovir,5TMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3815.8Standard polar33892256
Valganciclovir,6TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3393.5Semi standard non polar33892256
Valganciclovir,6TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3323.5Standard non polar33892256
Valganciclovir,6TMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)[Si](C)(C)C3539.9Standard polar33892256
Valganciclovir,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O3268.5Semi standard non polar33892256
Valganciclovir,1TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O3256.7Semi standard non polar33892256
Valganciclovir,1TBDMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3246.6Semi standard non polar33892256
Valganciclovir,1TBDMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3238.8Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O3380.8Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O3366.9Standard non polar33892256
Valganciclovir,2TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O4871.1Standard polar33892256
Valganciclovir,2TBDMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3401.4Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3539.0Standard non polar33892256
Valganciclovir,2TBDMS,isomer #2CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O5246.1Standard polar33892256
Valganciclovir,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3405.0Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3507.3Standard non polar33892256
Valganciclovir,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O5376.8Standard polar33892256
Valganciclovir,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3403.2Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3404.4Standard non polar33892256
Valganciclovir,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O4856.9Standard polar33892256
Valganciclovir,2TBDMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3526.9Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3411.3Standard non polar33892256
Valganciclovir,2TBDMS,isomer #5CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4909.1Standard polar33892256
Valganciclovir,2TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3425.0Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3348.9Standard non polar33892256
Valganciclovir,2TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O4897.5Standard polar33892256
Valganciclovir,2TBDMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3410.0Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3567.5Standard non polar33892256
Valganciclovir,2TBDMS,isomer #7CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O5127.5Standard polar33892256
Valganciclovir,2TBDMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3434.5Semi standard non polar33892256
Valganciclovir,2TBDMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3533.3Standard non polar33892256
Valganciclovir,2TBDMS,isomer #8CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O5124.3Standard polar33892256
Valganciclovir,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3589.3Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O3593.2Standard non polar33892256
Valganciclovir,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O4517.8Standard polar33892256
Valganciclovir,3TBDMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3623.6Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3768.9Standard non polar33892256
Valganciclovir,3TBDMS,isomer #10CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4769.8Standard polar33892256
Valganciclovir,3TBDMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3664.2Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3601.5Standard non polar33892256
Valganciclovir,3TBDMS,isomer #2CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4640.8Standard polar33892256
Valganciclovir,3TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3591.3Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3532.0Standard non polar33892256
Valganciclovir,3TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O4687.2Standard polar33892256
Valganciclovir,3TBDMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3567.2Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3773.1Standard non polar33892256
Valganciclovir,3TBDMS,isomer #4CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4832.4Standard polar33892256
Valganciclovir,3TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3603.0Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3726.2Standard non polar33892256
Valganciclovir,3TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O4875.7Standard polar33892256
Valganciclovir,3TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3728.0Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3656.5Standard non polar33892256
Valganciclovir,3TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4560.0Standard polar33892256
Valganciclovir,3TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3599.3Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3651.0Standard non polar33892256
Valganciclovir,3TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4417.9Standard polar33892256
Valganciclovir,3TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3624.3Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3596.8Standard non polar33892256
Valganciclovir,3TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O4436.5Standard polar33892256
Valganciclovir,3TBDMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3785.8Semi standard non polar33892256
Valganciclovir,3TBDMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3604.3Standard non polar33892256
Valganciclovir,3TBDMS,isomer #9CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4704.4Standard polar33892256
Valganciclovir,4TBDMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3914.8Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3826.5Standard non polar33892256
Valganciclovir,4TBDMS,isomer #1CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4332.1Standard polar33892256
Valganciclovir,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3762.5Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3812.3Standard non polar33892256
Valganciclovir,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4214.3Standard polar33892256
Valganciclovir,4TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3792.5Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O3750.6Standard non polar33892256
Valganciclovir,4TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O4242.1Standard polar33892256
Valganciclovir,4TBDMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3954.5Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3761.8Standard non polar33892256
Valganciclovir,4TBDMS,isomer #4CC(C)[C@@H](C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4562.5Standard polar33892256
Valganciclovir,4TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3799.5Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3924.2Standard non polar33892256
Valganciclovir,4TBDMS,isomer #5CC(C)[C@H](N)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4594.4Standard polar33892256
Valganciclovir,4TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3932.9Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3906.2Standard non polar33892256
Valganciclovir,4TBDMS,isomer #6CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4228.9Standard polar33892256
Valganciclovir,4TBDMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3963.6Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3836.3Standard non polar33892256
Valganciclovir,4TBDMS,isomer #7CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=NC2=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4270.1Standard polar33892256
Valganciclovir,4TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3819.1Semi standard non polar33892256
Valganciclovir,4TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3813.9Standard non polar33892256
Valganciclovir,4TBDMS,isomer #8CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)OCC(CO)OCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O4179.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valganciclovir GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9210000000-7814b1e788cead64bf3d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valganciclovir GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-4920000000-39a0c8dddb4a9a5237d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valganciclovir GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valganciclovir GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0udi-0239000000-850143c9c0e2faa19d0f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0gbi-0930000000-c4c88d5b9acc354dad952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0gb9-0900000000-6c74a9e70b949b0b1a002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0159-0900000000-a71a2b4b1f37329ca7f02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0159-1900000000-58d3e9baef3c5fcd52552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir LC-ESI-QFT , negative-QTOFsplash10-0159-4900000000-dc9a9c630ba915c7aec22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir 30V, Negative-QTOFsplash10-0gbi-0930000000-5bc3e2e5961b2a0649a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir 45V, Negative-QTOFsplash10-0gb9-0900000000-baa1df8c2ee01c4591f42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir 15V, Negative-QTOFsplash10-0udi-0139000000-caefec9718c9e55a346e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir 75V, Negative-QTOFsplash10-0159-1900000000-732e8796d03d571c49d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Valganciclovir 60V, Negative-QTOFsplash10-0159-0900000000-a0e7f92bd595e50962e02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 10V, Positive-QTOFsplash10-0udi-1912000000-2bd19f3709f02665ad8e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 20V, Positive-QTOFsplash10-0udi-2900000000-c8056e59e2aa8898744d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 40V, Positive-QTOFsplash10-0udi-2900000000-47869aad09276499eda22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 10V, Negative-QTOFsplash10-0uxs-5925000000-94a72c762ac8227937e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 20V, Negative-QTOFsplash10-014i-4921000000-1bf02417e51260e937c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 40V, Negative-QTOFsplash10-1000-5900000000-296ec2b273e26db63d182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 10V, Positive-QTOFsplash10-0pb9-0619000000-ef191f657539c52d04422021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 20V, Positive-QTOFsplash10-0udi-1922000000-f03db4857d331c45f9822021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 40V, Positive-QTOFsplash10-0pbi-5900000000-915eee31061ba8883dd42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 10V, Negative-QTOFsplash10-0wmi-1934000000-199dbb9b7513f030e4102021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 20V, Negative-QTOFsplash10-0cka-5940000000-9623997bf286555053662021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valganciclovir 40V, Negative-QTOFsplash10-00di-9400000000-ae6439291e2f54d37c642021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01610 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01610 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01610
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValganciclovir
METLIN IDNot Available
PubChem Compound64147
PDB IDNot Available
ChEBI ID63635
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Umapathy NS, Ganapathy V, Ganapathy ME: Transport of amino acid esters and the amino-acid-based prodrug valganciclovir by the amino acid transporter ATB(0,+). Pharm Res. 2004 Jul;21(7):1303-10. [PubMed:15290873 ]