Tìm theo
Methylumbelliferyl Sialic Acid
Thuốc Gốc
Small Molecule
CTHH: C21H25NO11
PTK: 467.4233
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H25NO11
Phân tử khối
467.4233
Monoisotopic mass
467.142760647
InChI
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14-,17+,18+,19+,21-/m1/s1
InChI Key
InChIKey=KKDWIUJBUSOPGC-CJRKPKEDSA-N
IUPAC Name
(2S,4R,5S,6S)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional IUPAC Name
(2S,4R,5S,6S)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxochromen-7-yl)oxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES
CC(=O)N[C@H]1[C@H](O)C[C@@](OC2=CC=C3C(C)=CC(=O)OC3=C2)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(O)=O
Độ hòa tan
3.88e+00 g/l
logP
-1.1
logS
-2.1
pKa (strongest acidic)
2.81
pKa (Strongest Basic)
-0.38
PSA
192.08 Å2
Refractivity
107.81 m3·mol-1
Polarizability
44.7 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01768
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936209
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504808
ChemSpider
http://www.chemspider.com/Chemical-Structure.3278768.html
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