S-4-Nitrobutyryl-Coa
Thuốc Gốc
Small Molecule
CTHH: C25H42N8O19P3S
PTK: 883.629
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H42N8O19P3S
Phân tử khối
883.629
Monoisotopic mass
883.149976428
InChI
InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1
InChI Key
InChIKey=LXDJZADOCCLHJS-NEQUNHHKSA-N
IUPAC Name
{4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl}(hydroxy)nitroso
Traditional IUPAC Name
4-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl(hydroxy)nitroso
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)NCCSC(=O)CCC[N](O)=O
Độ hòa tan
3.64e+00 g/l
logP
1.84
logS
-2.4
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.96
PSA
420.14 Å2
Refractivity
187.81 m3·mol-1
Polarizability
78.16 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
-5
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Substance
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