Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose
Thuốc Gốc
Small Molecule
CTHH: C15H23FN2O16P2
PTK: 568.2928
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H23FN2O16P2
Phân tử khối
568.2928
Monoisotopic mass
568.050683927
InChI
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
InChI Key
InChIKey=OAPPZHVTNHJVAL-LJMZODOWSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid
SMILES
OC[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1F
Độ hòa tan
2.13e+01 g/l
logP
-4.1
logS
-1.4
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-3
PSA
271.31 Å2
Refractivity
104.76 m3·mol-1
Polarizability
46.04 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
13
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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