4-Hydroxybenzyl Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C28H42N7O17P3S
PTK: 873.656
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H42N7O17P3S
Phân tử khối
873.656
Monoisotopic mass
873.157073179
InChI
InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21+,22-,23-,27+/m0/s1
InChI Key
InChIKey=FZQUTWRNQJPTSH-URRMKJPSSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-({2-[(2-{[(4-hydroxyphenyl)methyl]sulfanyl}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=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC1=CC=C(O)C=C1
Độ hòa tan
3.34e+00 g/l
logP
-5.1
logS
-2.4
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
366.79 Å2
Refractivity
194.03 m3·mol-1
Polarizability
79.6 Å3
Rotatable Bond Count
21
H Bond Acceptor Count
17
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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