5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine
Thuốc Gốc
Small Molecule
CTHH: C13H19N7O7S2
PTK: 449.463
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
449.463
Monoisotopic mass
449.078737377
InChI
InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1
InChI Key
InChIKey=FTSDEWPMACCNGN-FLNYCXGNSA-N
IUPAC Name
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-sulfanylpropan-1-one
Traditional IUPAC Name
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-sulfanylpropan-1-one
SMILES
N[C@H](CS)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.52e+00 g/l
logP
-3.9
logS
-2.2
pKa (strongest acidic)
2.72
pKa (Strongest Basic)
6.48
PSA
217.8 Å2
Refractivity
99.87 m3·mol-1
Polarizability
40.82 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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