3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine
Thuốc Gốc
Small Molecule
CTHH: C20H32N3O23P3
PTK: 775.3957
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H32N3O23P3
Phân tử khối
775.3957
Monoisotopic mass
775.063943881
InChI
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9+,11-,12+,13+,14-,15-,16-,17+,20+/m1/s1
InChI Key
InChIKey=NLBIPGBVVPCESQ-ZEVJXODCSA-N
IUPAC Name
(2S)-2-{[(2S,3R,4R,5R,6R)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-2-(phosphonooxy)propanoic acid
Traditional IUPAC Name
(2S)-2-{[(2S,3R,4R,5R,6R)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-2-(phosphonooxy)propanoic acid
SMILES
CC(=O)N[C@H]1[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)O[C@H](CO)[C@H](O)[C@@H]1O[C@@](C)(OP(O)(O)=O)C(O)=O
Độ hòa tan
1.36e+01 g/l
logP
-5.1
logS
-1.8
pKa (strongest acidic)
0.8
pKa (Strongest Basic)
-3.8
PSA
393.47 Å2
Refractivity
145.47 m3·mol-1
Polarizability
61.95 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
19
H Bond Donor Count
11
Physiological Charge
-5
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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