Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C17H19N6O12P2S
PTK: 593.378
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H19N6O12P2S
Phân tử khối
593.378
Monoisotopic mass
593.025688816
InChI
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12+,16+/m0/s1
InChI Key
InChIKey=VGXBGQACJQRWLV-LQZWOCCTSA-K
IUPAC Name
5-(2-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate
Traditional IUPAC Name
5-(2-{[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate
SMILES
CC1=C(CCO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC(=N1)C([O-])=O
Độ hòa tan
1.05e+00 g/l
logP
-4.1
logS
-2.8
pKa (strongest acidic)
1.83
pKa (Strongest Basic)
5
PSA
280.28 Å2
Refractivity
133.81 m3·mol-1
Polarizability
50.65 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
14
H Bond Donor Count
3
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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