5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
Thuốc Gốc
Small Molecule
CTHH: C17H27N7O4
PTK: 393.4408
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H27N7O4
Phân tử khối
393.4408
Monoisotopic mass
393.212452387
InChI
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
InChI Key
InChIKey=XUKYGMIDWKBMIW-IWCJZZDYSA-N
IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-9H-purin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-8-ethenylpurin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol
SMILES
[H][C@]1(CN(C)CCCCON)O[C@@]([H])(N2C(C=C)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
Độ hòa tan
2.68e+00 g/l
logP
-0.38
logS
-2.2
pKa (strongest acidic)
12.47
pKa (Strongest Basic)
8.54
PSA
157.8 Å2
Refractivity
103.88 m3·mol-1
Polarizability
41.47 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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