2′,3′-Dehydro-2′,3′-Deoxy-Thymidine 5′-Diphosphate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.

Nucleoside and nucleotide analogues

Organic compounds

Nucleosides, nucleotides, and analogues

Nucleoside and nucleotide analogues

Calculated Property

kind Value Source
logP -0.2 ALOGPS
logS -1.9 ALOGPS
Water Solubility 4.53e+00 g/l ALOGPS
logP -0.78 ChemAxon
IUPAC Name {[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name {hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxyphosphonic acid ChemAxon
Molecular Weight 384.1731 ChemAxon
Monoisotopic Weight 384.012367702 ChemAxon
SMILES CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O ChemAxon
Molecular Formula C10H14N2O10P2 ChemAxon
InChI InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 ChemAxon
InChIKey InChIKey=LXCAIISEDMYORY-JGVFFNPUSA-N ChemAxon
Polar Surface Area (PSA) 171.93 ChemAxon
Refractivity 77.06 ChemAxon
Polarizability 30.35 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 1.77 ChemAxon
pKa (strongest basic) -4.2 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Nucleoside diphosphate kinase A : in Human