Tìm theo
Aicar
Thuốc Gốc
Small Molecule
CAS: 3031-94-5
CTHH: C9H15N4O8P
PTK: 338.2112
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H15N4O8P
Phân tử khối
338.2112
Monoisotopic mass
338.062749988
InChI
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6+,9+/m0/s1
InChI Key
InChIKey=NOTGFIUVDGNKRI-BZKDHIKHSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
SMILES
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
2.79e+00 g/l
logP
-4.8
logS
-2.1
pKa (strongest acidic)
1.22
pKa (Strongest Basic)
4.8
PSA
203.38 Å2
Refractivity
69.14 m3·mol-1
Polarizability
28.61 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
-2
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01700
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936194
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508570
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C04677
ChemSpider
http://www.chemspider.com/Chemical-Structure.195.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=22579
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