Tìm theo
Aspartyl-Adenosine-5'-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C14H19N6O10P
PTK: 462.3086
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H19N6O10P
Phân tử khối
462.3086
Monoisotopic mass
462.09002737
InChI
InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6-,9-,10+,13+/m0/s1
InChI Key
InChIKey=QPBSGQWTJLPZNF-OQIRQZMPSA-N
IUPAC Name
(3S)-3-amino-4-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-oxobutanoic acid
Traditional IUPAC Name
(3S)-3-amino-4-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-oxobutanoic acid
SMILES
N[C@@H](CC(O)=O)C(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.59e+00 g/l
logP
-6.1
logS
-2.2
pKa (strongest acidic)
0.77
pKa (Strongest Basic)
7.49
PSA
255.46 Å2
Refractivity
97.11 m3·mol-1
Polarizability
40.01 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
13
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01895
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936251
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508800
ChemSpider
http://www.chemspider.com/Chemical-Structure.2156.html
... loading
... loading