Showing Metabocard for dTDP (BASm0003402)

Common NameDtdp
DescriptionIs an intermediate in the Thymidylate kinase (EC 2.7.4.9; ATP:dTMP phosphotransferase) catalyzes the phosphorylation of dTMP (to form dTDP) in the dTTP synthesis pathway for DNA synthesis. (OMIM 188345 )
Structure
Molecular FormulaC10H16N2O11P2
Average Mass402.18840
Monoisotopic Mass402.02293
IUPAC Name{[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}phosphonic acid
Traditional Name{hydroxy[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3h-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxyphosphonic acid
CAS Registry Number491-97-4
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
InChI IdentifierInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChI KeyUJLXYODCHAELLY-XLPZGREQSA-N
CHEBI IDCHEBI:58369
HMDB IDHMDB0001274
Pathways
NameSMPDB/PathBank
Pyrimidine metabolism
Beta Ureidopropionase Deficiency
Dihydropyrimidinase Deficiency
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)
UMP Synthase Deficiency (Orotic Aciduria)
StateSolid
Water Solubility6.94e+00 g/l
logP-0.87
logS-1.76
pKa (Strongest Acidic)1.77
pKa (Strongest Basic)-3.24
Hydrogen Acceptor Count9
Hydrogen Donor Count5
Polar Surface Area192.16 Ų
Rotatable Bond Count6
Physiological Charge-2
Formal Charge0
Refractivity77.16 m³·mol⁻¹
Polarizability32.13

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