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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:00:57 UTC
Update Date2021-09-14 14:58:17 UTC
HMDB IDHMDB0060414
Secondary Accession Numbers
  • HMDB0061268
  • HMDB0061339
  • HMDB60414
  • HMDB61268
  • HMDB61339
Metabolite Identification
Common Name6-Methylthiopurine 5'-monophosphate ribonucleotide
Description6-Methylthiopurine 5'-monophosphate ribonucleotide, also known as methylthioinosine-5'-monophosphate or meTIMP, is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP, or its brand name Purinethol) is an immunosuppressive drug. Mercaptopurine is in the thiopurine and antimetabolite family of medications (Wikipedia). MeTIMP produced from 6-thioinosine monophosphate (6-TIMP) by thiopurine methyltransferase (TPMT) is an active metabolite that can inhibit de novo purine biosynthesis. High concentration of meTIMP has been related to hepatotoxicity and myelotoxicity (PMID: 21311411 ).
Structure
Data?1563866057
Synonyms
ValueSource
6-Methylthioinosine-5'-monophosphateKegg
6-Methylthioinosine-5'-monophosphoric acidGenerator
6-Methylthiopurine 5'-monophosphoric acid ribonucleotideGenerator
Methylthioinosine-5'-monophospateHMDB
Methylthioinosine 5'-monophospateHMDB
MeTIMPHMDB
6-Methylmercaptopurine ribonucleotideMeSH
Me-timpMeSH
MeSPuRMPMeSH
6-Methylmercaptopurine ribonucleoside-5'-phosphateMeSH
6-Methylthiopurine ribonucleoside-5'-phosphateMeSH
Methylthioinosine monophosphateMeSH
Chemical FormulaC11H15N4O7PS
Average Molecular Weight378.298
Monoisotopic Molecular Weight378.039906056
IUPAC Name{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
Traditional NameMe-TIMP
CAS Registry Number7021-52-5
SMILES
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChI KeyBMYFUCYXRGTQQL-IOSLPCCCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • 6-thiopurine
  • Imidazopyrimidine
  • Purine
  • Aryl thioether
  • Alkylarylthioether
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Azole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Secondary alcohol
  • 1,2-diol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.72 g/LALOGPS
logP-2ALOGPS
logP-2.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.13 m³·mol⁻¹ChemAxon
Polarizability33.61 ųChemAxon
Number of Rings3ChemAxon
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]+185.15631661259
DarkChem[M-H]-183.55731661259
DeepCCS[M+H]+166.50630932474
DeepCCS[M-H]-164.1130932474
DeepCCS[M-2H]-197.63230932474
DeepCCS[M+Na]+173.43130932474
AllCCS[M+H]+182.032859911
AllCCS[M+H-H2O]+179.332859911
AllCCS[M+NH4]+184.532859911
AllCCS[M+Na]+185.232859911
AllCCS[M-H]-174.832859911
AllCCS[M+Na-2H]-174.732859911
AllCCS[M+HCOO]-174.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methylthiopurine 5'-monophosphate ribonucleotideCSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O4215.8Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotideCSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O2536.5Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotideCSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O3331.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3119.4Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3100.0Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O3198.3Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3019.3Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3121.0Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3110.0Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TMS,isomer #4CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O3169.2Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3100.2Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3242.6Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4306.7Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3148.0Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3241.9Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O4045.5Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3138.8Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3242.6Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4079.1Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3153.3Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3197.2Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3821.6Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3361.6Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TBDMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3341.5Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,1TBDMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3425.4Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3469.6Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TBDMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3551.8Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TBDMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3542.7Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,2TBDMS,isomer #4CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3571.0Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3695.3Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3828.2Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4424.9Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3733.6Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3798.2Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #2CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4243.0Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3724.4Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3795.9Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,3TBDMS,isomer #3CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4274.4Standard polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3901.3Semi standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3859.5Standard non polar33892256
6-Methylthiopurine 5'-monophosphate ribonucleotide,4TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4094.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r2-9522000000-aa3c684c39871b1418eb2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide GC-MS (2 TMS) - 70eV, Positivesplash10-0002-9212210000-ac36694e2001bcdf6ffe2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 10V, Positive-QTOFsplash10-014i-0913000000-83e5f1ae357f484294312017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 20V, Positive-QTOFsplash10-014i-0900000000-ccbc23aa8422e91d330b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 40V, Positive-QTOFsplash10-014i-2900000000-ebffe8e04dc10e79a6302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 10V, Negative-QTOFsplash10-004i-7709000000-e13c15aeacbe8d3e18e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 20V, Negative-QTOFsplash10-00or-9700000000-1b85ddeb6a55a46c67032017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 40V, Negative-QTOFsplash10-004i-9200000000-bf54db28750528a4a1822017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 10V, Positive-QTOFsplash10-016r-0907000000-e8f81313b52de4eafa592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 20V, Positive-QTOFsplash10-014i-0900000000-9a5c4a54c56969eb87a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 40V, Positive-QTOFsplash10-014i-2900000000-a9737583d6c407a486772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 10V, Negative-QTOFsplash10-004i-8009000000-7b6d776485a2e2b9a7dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 20V, Negative-QTOFsplash10-004i-9001000000-171c43fd9d995ec4cf8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylthiopurine 5'-monophosphate ribonucleotide 40V, Negative-QTOFsplash10-004i-9100000000-9979f939401e5f72234f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8266575
KEGG Compound IDC16615
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10091038
PDB IDNot Available
ChEBI ID80609
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Haglund S, Vikingsson S, Soderman J, Hindorf U, Granno C, Danelius M, Coulthard S, Peterson C, Almer S: The role of inosine-5'-monophosphate dehydrogenase in thiopurine metabolism in patients with inflammatory bowel disease. Ther Drug Monit. 2011 Apr;33(2):200-8. doi: 10.1097/FTD.0b013e31820b42bb. [PubMed:21311411 ]

Enzymes

General function:
Involved in thiopurine S-methyltransferase activity
Specific function:
Catalyzes the S-methylation of thiopurine drugs such as 6-mercaptopurine.
Gene Name:
TPMT
Uniprot ID:
P51580
Molecular weight:
28180.09
Reactions
6-Thioinosine-5'-monophosphate + S-Adenosylmethionine → 6-Methylthiopurine 5'-monophosphate ribonucleotide + S-Adenosylhomocysteinedetails
General function:
Involved in hypoxanthine phosphoribosyltransferase activity
Specific function:
Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role in the generation of purine nucleotides through the purine salvage pathway.
Gene Name:
HPRT1
Uniprot ID:
P00492
Molecular weight:
24579.155
Reactions
6-Methylmercaptopurine + Phosphoribosyl pyrophosphate → 6-Methylthiopurine 5'-monophosphate ribonucleotide + Pyrophosphatedetails