Tìm theo
1-3 Sugar Ring of Pentamannosyl 6-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C18H33O19P
PTK: 584.417
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H33O19P
Phân tử khối
584.417
Monoisotopic mass
584.135365386
InChI
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m0/s1
InChI Key
InChIKey=HDQMHAJOIVYOIP-QPBMUXFQSA-N
IUPAC Name
{[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxyphosphonic acid
SMILES
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
Độ hòa tan
5.08e+01 g/l
logP
-6.6
logS
-1.1
pKa (strongest acidic)
1.22
pKa (Strongest Basic)
-3.7
PSA
315.21 Å2
Refractivity
111.62 m3·mol-1
Polarizability
51.78 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
18
H Bond Donor Count
12
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02755
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936481
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504702
ChemSpider
http://www.chemspider.com/Chemical-Structure.2532782.html
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