Heparin Disaccharide I-S
Thuốc Gốc
Small Molecule
CTHH: C12H15NO19S3
PTK: 573.438
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
573.438
Monoisotopic mass
572.940039373
InChI
InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
InChI Key
InChIKey=LRPGJWKAYQRIAQ-XKUCOZAXSA-J
IUPAC Name
(2R,3R,4R)-2-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate
Traditional IUPAC Name
heparin disaccharide I-S
SMILES
O[C@H]1O[C@@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](O)[C@@H]1NS([O-])(=O)=O
Độ hòa tan
1.20e+01 g/l
logP
-9.7
logS
-1.7
pKa (strongest acidic)
-2.5
pKa (Strongest Basic)
-3.5
PSA
330.6 Å2
Refractivity
107.96 m3·mol-1
Polarizability
45.02 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
17
H Bond Donor Count
4
Physiological Charge
-4
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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