Tìm theo
4-Hydroxybenzoyl Coenzyme A
Các tên gọi khác (4 ) :
  • 4-hydroxybenzoyl CoA
  • 4-Hydroxybenzoyl-CoA
  • 4-Hydroxybenzoyl-coenzyme A
  • Coenzyme A, S-(4-hydroxybenzoate)
Thuốc Gốc
Small Molecule
CAS: 27718-41-8
CTHH: C28H40N7O18P3S
PTK: 887.64
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H40N7O18P3S
Phân tử khối
887.64
Monoisotopic mass
887.136337737
InChI
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChI Key
InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-N
IUPAC Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-hydroxyphenyl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(4-hydroxyphenyl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1
Độ hòa tan
3.28e+00 g/l
logP
-5.2
logS
-2.4
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
383.86 Å2
Refractivity
194.86 m3·mol-1
Polarizability
79.9 Å3
Rotatable Bond Count
21
H Bond Acceptor Count
18
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01652
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=168718
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505693
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C02949
ChemSpider
http://www.chemspider.com/Chemical-Structure.373.html
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