Tìm theo
Xanthine
Thuốc Gốc
Small Molecule
CAS: 69-89-6
CTHH: C5H4N4O2
PTK: 152.1109
A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C5H4N4O2
Phân tử khối
152.1109
Monoisotopic mass
152.033425392
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChI Key
InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N
IUPAC Name
2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional IUPAC Name
xanthine
SMILES
O=C1NC2=C(NC=N2)C(=O)N1
Độ hòa tan
69 mg/L (at 16 °C)
logP
-0.73
logS
-1.5
pKa (strongest acidic)
7.95
pKa (Strongest Basic)
-0.7
PSA
86.88 Å2
Refractivity
36.92 m3·mol-1
Polarizability
12.7 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
pKa
7.53
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02134
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=1188
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507575
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00385
ChemSpider
http://www.chemspider.com/Chemical-Structure.1151.html
Wikipedia
http://en.wikipedia.org/wiki/Xanthine
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