Tìm theo
N-Ethyl-5'-Carboxamido Adenosine
Thuốc Gốc
Small Molecule
CTHH: C12H16N6O4
PTK: 308.2932
A stable adenosine A1 and A2 receptor agonist. Experimentally, it inhibits cAMP and cGMP phosphodiesterase activity. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H16N6O4
Phân tử khối
308.2932
Monoisotopic mass
308.12330303
InChI
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
InChI Key
InChIKey=JADDQZYHOWSFJD-BMYQGPEFSA-N
IUPAC Name
(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Traditional IUPAC Name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILES
CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
7.34e+00 g/l
logP
-2
logS
-1.6
pKa (strongest acidic)
12.39
pKa (Strongest Basic)
4.99
PSA
148.41 Å2
Refractivity
74.53 m3·mol-1
Polarizability
29.85 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03719
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=6604901
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509074
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=21220
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