5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
Thuốc Gốc
Small Molecule
CTHH: C22H38N6O3S
PTK: 466.641
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
466.641
Monoisotopic mass
466.272609802
InChI
InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChI Key
InChIKey=CJIJFWHOTNCRDA-WGQQHEPDSA-N
IUPAC Name
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol
SMILES
[H][C@]1(CSCCNCCCCCCCCCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
Độ hòa tan
3.85e-02 g/l
logP
2.76
logS
-4.1
pKa (strongest acidic)
12.47
pKa (Strongest Basic)
10.16
PSA
131.34 Å2
Refractivity
128.44 m3·mol-1
Polarizability
54.78 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
8
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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