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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:37 UTC
HMDB IDHMDB0014444
Secondary Accession Numbers
  • HMDB14444
Metabolite Identification
Common NamePenciclovir
DescriptionPenciclovir is only found in individuals that have used or taken this drug. It is a guanine analogue antiviral drug used for the treatment of various herpesvirus infections. It is a nucleoside analogue which exhibits low toxicity and good selectivity. [Wikipedia ]Penciclovir has in vitro activity against herpes simplex virus types 1 (HSV-1) and 2 (HSV-2). In cells infected with HSV-1 or HSV-2, viral thymidine kinase phosphorylates penciclovir to a monophosphate form. The monophosphate form of the drug is then converted to penciclovir triphosphate by cellular kinases. The intracellular triphosphate of penciclovir is retained in vitro inside HSV-infected cells for 10-20 hours, compared with 0.7-1 hour for acyclovir. in vitro studies show that penciclovir triphosphate selectively inhibits viral DNA polymerase by competing with deoxyguanosine triphosphate. Inhibition of DNA synthesis of virus-infected cells inhibits viral replication. In cells not infected with HSV, DNA synthesis is unaltered. Resistant mutants of HSV can occur from qualitative changes in viral thymidine kinase or DNA polymerase. The most commonly encountered acyclovir-resistant mutants that are deficient in viral thymidine kinase are also resistant to penciclovir.
Structure
Data?1582753180
Synonyms
ValueSource
9-(4-Hydroxy-3-(hydroxymethyl)butyl)guanineChEBI
9-(4-Hydroxy-3-hydroxymethylbut-1-yl)-guanineChEBI
9-[2-Hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanineChEBI
9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl]guanineChEBI
PCVChEBI
PE2ChEBI
PenciclovirumChEBI
DenavirKegg
Novartis brand OF penciclovirHMDB
Penciclovir visfarmHMDB
SB-CH Brand OF penciclovirHMDB
9-(4-Hydroxy-3-hydroxymethylbut-1-yl)guanineHMDB
VectavirHMDB
Visfarm brand OF penciclovirHMDB
Penciclovir, monosodium saltHMDB
Penciclovir, monosodium salt, monohydrateHMDB
Chemical FormulaC10H15N5O3
Average Molecular Weight253.2578
Monoisotopic Molecular Weight253.117489371
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one
Traditional Namedenavir
CAS Registry Number39809-25-1
SMILES
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2
InChI Identifier
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChI KeyJNTOCHDNEULJHD-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Aminopyrimidine
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point275 - 277 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.45 g/LNot Available
LogP-1.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.45 g/LALOGPS
logP-0.86ALOGPS
logP-1.5ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.59 m³·mol⁻¹ChemAxon
Polarizability25.11 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]+158.72431661259
DarkChem[M-H]-156.50231661259
DeepCCS[M+H]+162.67830932474
DeepCCS[M-H]-160.3230932474
DeepCCS[M-2H]-193.20630932474
DeepCCS[M+Na]+168.77130932474
AllCCS[M+H]+154.832859911
AllCCS[M+H-H2O]+151.332859911
AllCCS[M+NH4]+158.132859911
AllCCS[M+Na]+159.032859911
AllCCS[M-H]-157.032859911
AllCCS[M+Na-2H]-156.932859911
AllCCS[M+HCOO]-156.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PenciclovirNC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N23529.0Standard polar33892256
PenciclovirNC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N22087.6Standard non polar33892256
PenciclovirNC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N23020.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Penciclovir,1TMS,isomer #1C[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N)=NC2=O2635.5Semi standard non polar33892256
Penciclovir,1TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO)CO)C=N22780.2Semi standard non polar33892256
Penciclovir,1TMS,isomer #3C[Si](C)(C)N1C(N)=NC(=O)C2=C1N(CCC(CO)CO)C=N22740.1Semi standard non polar33892256
Penciclovir,2TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N)=NC2=O)CO[Si](C)(C)C2553.6Semi standard non polar33892256
Penciclovir,2TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO)CO[Si](C)(C)C)C=N22610.1Semi standard non polar33892256
Penciclovir,2TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O2609.0Semi standard non polar33892256
Penciclovir,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N(CCC(CO)CO)C=N2)[Si](C)(C)C2674.4Semi standard non polar33892256
Penciclovir,2TMS,isomer #5C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C2706.5Semi standard non polar33892256
Penciclovir,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N22559.5Semi standard non polar33892256
Penciclovir,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N22808.8Standard non polar33892256
Penciclovir,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N23693.0Standard polar33892256
Penciclovir,3TMS,isomer #2C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C2545.6Semi standard non polar33892256
Penciclovir,3TMS,isomer #2C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C2727.0Standard non polar33892256
Penciclovir,3TMS,isomer #2C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C3770.0Standard polar33892256
Penciclovir,3TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2573.5Semi standard non polar33892256
Penciclovir,3TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2943.3Standard non polar33892256
Penciclovir,3TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3614.5Standard polar33892256
Penciclovir,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C2604.2Semi standard non polar33892256
Penciclovir,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C2850.7Standard non polar33892256
Penciclovir,3TMS,isomer #4C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C3653.6Standard polar33892256
Penciclovir,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C)[Si](C)(C)C2722.8Semi standard non polar33892256
Penciclovir,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C)[Si](C)(C)C2952.9Standard non polar33892256
Penciclovir,3TMS,isomer #5C[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C)[Si](C)(C)C3613.1Standard polar33892256
Penciclovir,4TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C2582.8Semi standard non polar33892256
Penciclovir,4TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C2900.7Standard non polar33892256
Penciclovir,4TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C3283.2Standard polar33892256
Penciclovir,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C2598.1Semi standard non polar33892256
Penciclovir,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C2808.0Standard non polar33892256
Penciclovir,4TMS,isomer #2C[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C)CO[Si](C)(C)C)C=N2)N1[Si](C)(C)C3321.3Standard polar33892256
Penciclovir,4TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2668.2Semi standard non polar33892256
Penciclovir,4TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O2956.4Standard non polar33892256
Penciclovir,4TMS,isomer #3C[Si](C)(C)OCC(CO)CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O3257.1Standard polar33892256
Penciclovir,5TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C2670.3Semi standard non polar33892256
Penciclovir,5TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C2921.9Standard non polar33892256
Penciclovir,5TMS,isomer #1C[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CO[Si](C)(C)C2985.1Standard polar33892256
Penciclovir,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N)=NC2=O2874.5Semi standard non polar33892256
Penciclovir,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO)CO)C=N22986.8Semi standard non polar33892256
Penciclovir,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=NC(=O)C2=C1N(CCC(CO)CO)C=N22943.9Semi standard non polar33892256
Penciclovir,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N)=NC2=O)CO[Si](C)(C)C(C)(C)C3002.7Semi standard non polar33892256
Penciclovir,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO)CO[Si](C)(C)C(C)(C)C)C=N23030.8Semi standard non polar33892256
Penciclovir,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O3025.1Semi standard non polar33892256
Penciclovir,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N(CCC(CO)CO)C=N2)[Si](C)(C)C(C)(C)C3103.8Semi standard non polar33892256
Penciclovir,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C(C)(C)C3132.9Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N23198.8Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N23459.0Standard non polar33892256
Penciclovir,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N23741.2Standard polar33892256
Penciclovir,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C(C)(C)C3172.4Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C(C)(C)C3388.6Standard non polar33892256
Penciclovir,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1N([Si](C)(C)C(C)(C)C)C(N)=NC2=O)CO[Si](C)(C)C(C)(C)C3792.4Standard polar33892256
Penciclovir,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3183.3Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3559.5Standard non polar33892256
Penciclovir,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O3645.0Standard polar33892256
Penciclovir,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3204.7Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3479.7Standard non polar33892256
Penciclovir,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3658.9Standard polar33892256
Penciclovir,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3307.8Semi standard non polar33892256
Penciclovir,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3532.4Standard non polar33892256
Penciclovir,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(=O)C2=C(N(CCC(CO)CO)C=N2)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3595.9Standard polar33892256
Penciclovir,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CO[Si](C)(C)C(C)(C)C3345.3Semi standard non polar33892256
Penciclovir,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CO[Si](C)(C)C(C)(C)C3717.5Standard non polar33892256
Penciclovir,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=NC2=C1[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CO[Si](C)(C)C(C)(C)C3498.7Standard polar33892256
Penciclovir,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3361.8Semi standard non polar33892256
Penciclovir,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3639.4Standard non polar33892256
Penciclovir,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)C2=C(N(CCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C=N2)N1[Si](C)(C)C(C)(C)C3521.4Standard polar33892256
Penciclovir,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=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=O3403.6Semi standard non polar33892256
Penciclovir,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=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=O3714.5Standard non polar33892256
Penciclovir,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(CO)CCN1C=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=O3455.6Standard polar33892256
Penciclovir,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=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=O)CO[Si](C)(C)C(C)(C)C3557.5Semi standard non polar33892256
Penciclovir,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=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=O)CO[Si](C)(C)C(C)(C)C3823.4Standard non polar33892256
Penciclovir,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CCN1C=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=O)CO[Si](C)(C)C(C)(C)C3346.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Penciclovir GC-MS (Non-derivatized) - 70eV, Positivesplash10-024r-4890000000-ed3881f9b07a40fef0862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Penciclovir GC-MS (2 TMS) - 70eV, Positivesplash10-0089-4039000000-39d85efcb22394abeb782017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Penciclovir 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 - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-0udi-0190000000-ed1701b795cb216e6d662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-0udi-0790000000-212e25de28163f343cac2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-0udi-0910000000-3a8ca3a0b3701c27b51d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-0kai-0900000000-36122e670b73f1113fff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-053r-1900000000-bceccffce9861527c0c82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , negative-QTOFsplash10-0api-3900000000-2322dab886ffdf5088412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udi-0490000000-0e41d127a3f6d343b9d62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udi-0920000000-8e58b381a6b3d470746b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udi-0900000000-d498bce256e98e4cf88c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udi-0900000000-ae0beed2651e1125764f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udi-0900000000-19ad8b8788d0275996b52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QFT , positive-QTOFsplash10-0udr-1900000000-5c4ec47a69c82954d4282017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QQ , positive-QTOFsplash10-0f79-0390000000-2bec5fbdf1e72aa84bde2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QQ , positive-QTOFsplash10-0uei-1940000000-6e49677068b47b74940f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QQ , positive-QTOFsplash10-0udi-3900000000-cc1f9ce4e3ed563ded5c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QQ , positive-QTOFsplash10-0zfr-8900000000-326741cdbb592bb9d2712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-QQ , positive-QTOFsplash10-0f8c-7900000000-295551b253f3f85729c32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir LC-ESI-IT , positive-QTOFsplash10-0udi-0900000000-44a1abcea55a53906b2a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Penciclovir 10V, Positive-QTOFsplash10-0udi-0980000000-aaaff73f565024ce9cff2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 10V, Positive-QTOFsplash10-0udr-0090000000-b771df12ed0fcbbee1ca2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 20V, Positive-QTOFsplash10-0udr-1980000000-be68269fbcfeb1eda4f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 40V, Positive-QTOFsplash10-0udr-4900000000-54f7176cadc1b67a66dc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 10V, Negative-QTOFsplash10-0udi-0090000000-b42cd4e9561cb4baa03a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 20V, Negative-QTOFsplash10-0udi-0960000000-012e01c533768b510f862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Penciclovir 40V, Negative-QTOFsplash10-0a4l-4900000000-8dda187de53e2d7eb1fb2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 DB00299 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00299 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00299
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4563
KEGG Compound IDC07417
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPenciclovir
METLIN IDNot Available
PubChem Compound4725
PDB IDNot Available
ChEBI ID7956
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 ReferencesNot Available