5-Mercaptoethanol-2-Decenoyl-Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C33H54N7O18P3S2
PTK: 993.869
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H54N7O18P3S2
Phân tử khối
993.869
Monoisotopic mass
993.217958875
IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
Traditional IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
SMILES
CCCCC[C@@H](SCC=O)C\C=C\C(=O)SCCNC(=O)CCN[C@@H](O)C(=O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[n+]1cnc2c(N)ncnc12
Độ hòa tan
5.58e-01 g/l
logP
-7.9
logS
-3.3
pKa (strongest acidic)
0.71
pKa (Strongest Basic)
7.09
PSA
379.65 Å2
Refractivity
228.12 m3·mol-1
Polarizability
94.77 Å3
Rotatable Bond Count
31
H Bond Acceptor Count
19
H Bond Donor Count
9
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading