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Showing Compound dTTP (FDB030841)

Record Information
Version1.0
Creation date2015-05-07 20:15:32 UTC
Update date2019-11-26 03:21:54 UTC
Primary IDFDB030841
Secondary Accession Numbers
  • FDB022565
Chemical Information
FooDB NamedTTP
DescriptionThymidine-5'-triphosphate, also known as ttp or deoxythymidine 5'-triphosphoric acid, is a member of the class of compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. Pyrimidine 2'-deoxyribonucleoside triphosphates are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Thymidine-5'-triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Thymidine-5'-triphosphate can be found in a number of food items such as kohlrabi, garden tomato (variety), cardoon, and star anise, which makes thymidine-5'-triphosphate a potential biomarker for the consumption of these food products. Thymidine-5'-triphosphate exists in all living species, ranging from bacteria to humans. In humans, thymidine-5'-triphosphate is involved in the pyrimidine metabolism. Thymidine-5'-triphosphate is also involved in few metabolic disorders, which include beta ureidopropionase deficiency, dihydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and UMP synthase deficiency (orotic aciduria).
CAS Number365-08-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.52 g/LALOGPS
logP-0.39ALOGPS
logP-2.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area238.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity88.03 m³·mol⁻¹ChemAxon
Polarizability36.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H17N2O14P3
IUPAC name{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChI KeyNHVNXKFIZYSCEB-XLPZGREQSA-N
Isomeric SMILESCC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
Average Molecular Weight482.1683
Monoisotopic Molecular Weight481.989262798
Classification
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate 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 triphosphates
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside triphosphate
  • 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 Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThymidine 5'-triphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9742300000-c721ba5109dede8a518bSpectrum
Predicted GC-MSThymidine 5'-triphosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9305110000-bbc51754a929afc4eb54Spectrum
Predicted GC-MSThymidine 5'-triphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-0000900000-d176c8e8a9bdb2d457e52012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-0000900000-d176c8e8a9bdb2d457e52012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00di-0900000000-970154df2a1ed9a84a2f2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 15V, negativesplash10-001i-0000900000-50c7a1492866ca00359d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 18V, negativesplash10-001i-0200900000-dda4f6996cabd8db242f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, negativesplash10-053r-0602900000-0390bef6ad193f2b50042020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-0a59-0902600000-2f2a5a489951a9c689922020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 26V, negativesplash10-0a4i-0912200000-1d8c5b170f87fa6f2c9b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 34V, negativesplash10-0a4i-1921100000-93f84465717aa16d3f7c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 41V, negativesplash10-0a4i-2920000000-6d1131e45ff20126cf412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 50V, negativesplash10-0a6r-5910000000-2a9eb44864392efb37c32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 59V, negativesplash10-056r-9700000000-71a33ac9eaf4e714b5582020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 73V, negativesplash10-004i-9200000000-0667d2c3d019b5ca17bc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-001i-0209200000-ed0d460f9e1d08011f062020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-004i-9000000000-5ef060d5ec4b80c35c1a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-0a4i-0190000000-e8bf71168cfd7e675dca2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 33V, negativesplash10-001r-0019000000-d84a6f61ca04e69702042020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, negativesplash10-001i-0009000000-6f966eb3b101b9fadfbe2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 18V, negativesplash10-001i-0019000000-f7153b7fadabb2f7f79f2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-9c496d7377af5eb651b22016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2901000000-99a48a5d17f022d6494c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4900000000-889ecd9966747af96efe2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053i-1410900000-cc4f8db45f53046b53802016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057r-9870100000-6cf02bd6b66f7b8225252016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-cde9ec4f970230e9f1802016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference