Tìm theo
(4-Hydroxymaltosephenyl)Glycine
Thuốc Gốc
Small Molecule
CTHH: C20H29NO13
PTK: 491.4432
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H29NO13
Phân tử khối
491.4432
Monoisotopic mass
491.163890019
InChI
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11-,12-,13-,14+,15+,16-,17+,19+,20-/m0/s1
InChI Key
InChIKey=PHPOPZGUOBMSPZ-WCPLMUQYSA-N
IUPAC Name
(2S)-2-amino-2-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid
Traditional IUPAC Name
(S)-amino(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid
SMILES
N[C@H](C(O)=O)C1=CC=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1
Độ hòa tan
3.17e+01 g/l
logP
-5.8
logS
-1.2
pKa (strongest acidic)
1.38
pKa (Strongest Basic)
8.83
PSA
241.85 Å2
Refractivity
106.9 m3·mol-1
Polarizability
46.49 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
9
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02675
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936451
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508540
ChemSpider
http://www.chemspider.com/Chemical-Structure.2602077.html
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