2′-O-Methyl-3′-Methyl-3′-Deoxy-Arabinofuranosyl-Thymine-5′-Phosphate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrimidine deoxyribonucleotides. These are pyrimidine nucleotides where the purine moiety is linked to a ribose lacking a hydroxyl group at one or more positions.

Pyrimidine deoxyribonucleotides

Organic compounds

Nucleosides, nucleotides, and analogues

Pyrimidine nucleotides

Pyrimidine deoxyribonucleotides

Calculated Property

kind Value Source
logP -0.8 ALOGPS
logS -1.9 ALOGPS
Water Solubility 4.89e+00 g/l ALOGPS
logP -0.33 ChemAxon
IUPAC Name {[(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid ChemAxon
Traditional IUPAC Name [(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid ChemAxon
Molecular Weight 350.2616 ChemAxon
Monoisotopic Weight 350.087902106 ChemAxon
SMILES CO[C@@H]1[C@@H](C)[C@H](COP(O)(O)=O)O[C@H]1N1C=C(C)C(=O)NC1=O ChemAxon
Molecular Formula C12H19N2O8P ChemAxon
InChI InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9+,11+/m0/s1 ChemAxon
InChIKey InChIKey=MCXXETKRWYMFCI-WYOJIJJFSA-N ChemAxon
Polar Surface Area (PSA) 134.63 ChemAxon
Refractivity 75.87 ChemAxon
Polarizability 31.56 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 1.3 ChemAxon
pKa (strongest basic) -3.9 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon