Tìm theo
Trehalose-6-Phosphate
Thuốc Gốc
Small Molecule
CAS: 4484-88-2
CTHH: C12H23O14P
PTK: 422.2764
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H23O14P
Phân tử khối
422.2764
Monoisotopic mass
422.082541956
InChI
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m0/s1
InChI Key
InChIKey=LABSPYBHMPDTEL-JGZVXCDNSA-N
IUPAC Name
{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid
SMILES
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
4.06e+01 g/l
logP
-4.8
logS
-1
pKa (strongest acidic)
1.22
pKa (Strongest Basic)
-3.6
PSA
236.06 Å2
Refractivity
79.21 m3·mol-1
Polarizability
36.07 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
13
H Bond Donor Count
9
Physiological Charge
-2
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02430
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936379
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506650
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00689
ChemSpider
http://www.chemspider.com/Chemical-Structure.1112.html
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