Tìm theo
Heparin Disaccharide Iii-S
Thuốc Gốc
Small Molecule
CTHH: C12H16NO16S2
PTK: 494.383
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H16NO16S2
Phân tử khối
494.383
Monoisotopic mass
493.991049849
InChI
InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
InChI Key
InChIKey=GSYQGRODWXMUOO-XKUCOZAXSA-K
IUPAC Name
(2R,3R,4R)-2-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate
Traditional IUPAC Name
(4R,5R,6R)-6-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-5-(sulfonatooxy)-5,6-dihydro-4H-pyran-2-carboxylate
SMILES
OC[C@@H]1O[C@H](O)[C@@H](NS([O-])(=O)=O)[C@H](O)[C@H]1O[C@@H]1OC(=C[C@@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O
Độ hòa tan
3.75e+01 g/l
logP
-7.5
logS
-1.2
pKa (strongest acidic)
-2.1
pKa (Strongest Basic)
-3
PSA
284.4 Å2
Refractivity
99.09 m3·mol-1
Polarizability
39.82 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
15
H Bond Donor Count
5
Physiological Charge
-3
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02353
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936360
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504730
ChemSpider
http://www.chemspider.com/Chemical-Structure.21239465.html
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