5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine
Thuốc Gốc
Small Molecule
CTHH: C14H21N7O8S
PTK: 447.424
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H21N7O8S
Phân tử khối
447.424
Monoisotopic mass
447.117231373
InChI
InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6+,7-,9+,10-,14-/m1/s1
InChI Key
InChIKey=UPVAPSGKXAAHBG-UWYIUFELSA-N
IUPAC Name
(2R,3R)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxybutan-1-one
Traditional IUPAC Name
(2R,3R)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxybutan-1-one
SMILES
C[C@@H](O)[C@@H](N)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
5.12e+00 g/l
logP
-4.6
logS
-1.9
pKa (strongest acidic)
2.71
pKa (Strongest Basic)
6.32
PSA
238.03 Å2
Refractivity
98.1 m3·mol-1
Polarizability
41.05 Å3
Rotatable Bond Count
6
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
PubChem Compound
PubChem Substance
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