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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:21:47 UTC
Update Date2021-09-26 23:14:51 UTC
HMDB IDHMDB0258147
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Description{[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Based on a literature review very few articles have been published on {[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,5s)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
{[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonateGenerator
Chemical FormulaC9H13N2O8P
Average Molecular Weight308.183
Monoisotopic Molecular Weight308.040952385
IUPAC Name{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional Namedeoxyuridine monophosphate
CAS Registry NumberNot Available
SMILES
OC1CC(OC1COP(O)(O)=O)N1C=CC(=O)NC1=O
InChI Identifier
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)
InChI KeyJSRLJPSBLDHEIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine deoxyribonucleotides
Direct ParentPyrimidine 2'-deoxyribonucleoside monophosphates
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside monophosphate
  • Pyrimidone
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Lactam
  • Secondary alcohol
  • Urea
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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
logP-1.4ALOGPS
logP-1.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area145.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.93 m³·mol⁻¹ChemAxon
Polarizability25.86 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
DeepCCS[M+H]+154.08230932474
DeepCCS[M-H]-151.72430932474
DeepCCS[M-2H]-184.60930932474
DeepCCS[M+Na]+160.17530932474
AllCCS[M+H]+165.832859911
AllCCS[M+H-H2O]+162.632859911
AllCCS[M+NH4]+168.932859911
AllCCS[M+Na]+169.832859911
AllCCS[M-H]-161.832859911
AllCCS[M+Na-2H]-161.732859911
AllCCS[M+HCOO]-161.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphateOC1CC(OC1COP(O)(O)=O)N1C=CC(=O)NC1=O3603.6Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphateOC1CC(OC1COP(O)(O)=O)N1C=CC(=O)NC1=O2178.9Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphateOC1CC(OC1COP(O)(O)=O)N1C=CC(=O)NC1=O2955.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C2807.3Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C2808.4Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C3667.7Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O2794.7Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O2868.6Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O4040.5Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C2811.4Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C2854.6Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C3514.6Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O2839.5Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O2878.0Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O3804.8Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2770.3Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2850.5Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3207.5Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C2804.0Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C2880.5Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C3411.5Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C2801.5Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C2947.9Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C3301.0Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2805.7Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2912.3Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3029.4Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3265.8Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3242.1Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3794.0Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O3263.1Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O3304.0Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O4011.1Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C3232.0Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C3275.6Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C3693.9Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O3265.1Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O3293.9Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O3842.8Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3409.2Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3447.1Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3471.4Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3486.4Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3481.8Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)O[Si](C)(C)C(C)(C)C3547.8Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C3465.2Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C3507.5Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C3495.8Standard polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3645.5Semi standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3627.2Standard non polar33892256
[(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3322.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9510000000-7641f80d1e83c125a3692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 10V, Positive-QTOFsplash10-03di-0900000000-e2f9a0ab50ea3453f6b02015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 20V, Positive-QTOFsplash10-03di-5900000000-1f62d861dffc4c4431fc2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 40V, Positive-QTOFsplash10-03di-6900000000-0bbe377ee9bad5b8aae62015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 10V, Negative-QTOFsplash10-0bvi-9154000000-afbeeece10e5ce2d5b652015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9100000000-0b5421ded66c3c2b2e9c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(2S,5S)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-e27adedf07c03fa47dff2015-05-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound688
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]