Hexanoyl-Coenzyme A
Thuốc Gốc
Small Molecule
CAS: 5060-32-2
CTHH: C27H46N7O17P3S
PTK: 865.677
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
865.677
Monoisotopic mass
865.188373307
InChI
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20+,21-,22+,26+/m0/s1
InChI Key
InChIKey=OEXFMSFODMQEPE-CGSNXLPNSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](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)N1C=NC2=C1N=CN=C2N
Độ hòa tan
3.67e+00 g/l
logP
-4.9
logS
-2.4
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
363.63 Å2
Refractivity
190.64 m3·mol-1
Polarizability
79.56 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
17
H Bond Donor Count
9
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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