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3-乙酰吡啶辅酶I | 86-08-8

3-乙酰吡啶辅酶I结构式图片|86-08-8结构式图片
3-乙酰吡啶辅酶I
3-Acetylpyridine adenine dinucleotide
86-08-8
C22H28N6O14P2
662.43712
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:3-乙酰吡啶辅酶I结构式
123926
3-乙酰吡啶辅酶I价格
名称和标识符
MDL MFCD00078882
InChIKey KPVQNXLUPNWQHM-RBEMOOQDSA-N
Inchi InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
SMILES CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
别名信息
- 中文别名 -
  • 3-乙酰吡啶辅酶I
  • 3-乙酰吡啶腺嘌呤二核苷酸
  • 3-乙酰吡啶腺嘌呤二核苷酸,氧化型(APAD+)
- 英文别名 -
  • 3-Acetylpyridine adenine dinucleotide
  • 3-ACETYLPYRIDINE NAD
  • Adenosine5'-(trihydrogen diphosphate), P'&reg
  • 3-Acetylpyridine adenine dinucleotide,oxidised form
  • 3-acetylpyridine-adenine dinucleotide
  • 5'-ester with 3-acetyl-1-b-D-ribofuranosylpyridinium, inner salt
  • acetyldiphosphopyridine nucleotide
  • APAD
  • Reduced acetylpyridine adenine dinucleotide
  • Nicotinamide- adenine dinucleotide, 3-acetyl analog
  • Nicotinamide acetylpyridine dinucleotide
  • NSC 20275
  • Diphosphopyridine nucleotide, 1-(3-pyridinyl)ethanone analog
  • Acetylpyridine adenine dinucleotide
  • 3-Acetylpyridine adenine dinucleotide
  • 3-Acetylpyridine NAD
  • 3-Acetyl NAD
  • Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 3-acetyl-1-β-D- ribofuranosylpyridinium hydroxide, inner salt (8CI)
  • Pyridinium, 3-acetyl-1-β-D-ribofuranosyl-, hydroxide, 5'→5'- ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI)
  • Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-acetyl-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • 3-Acetyl-1-β-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-diphosphate, inner salt (6CI)
  • Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-acetyl-1-β-D-ribofuranosylpyridinium, inner salt
  • Z3234879531
  • 3-Acetylpyridine-DPN
  • DTXSID901018980
  • Acetylpyridine adenine dinucleotide
  • 3-Acetyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'ester
  • AKOS015892306
  • APAD, Oxidized
  • NSC 20275
  • Acetylpyridine-adenine dinucleotide
  • PD057552
  • 3-Acetyl-1-((2R,3R,4S,5R)-5-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridin-1-ium
  • 3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1-pyridin-1-ylium
  • EINECS 201-649-4
  • 3-Acetylpyridine diphosphopyridine nucleotide (VAN)
  • 3-Acetyl NAD
  • F73777
  • C22H28N6O14P2
  • 86-08-8
  • 3-acetyl-1-((2R,3R,4S,5R)-5-((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)oxidophosphoryloxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridinium
  • 3-acetylpyridineadeninedinucleotide
  • 3-Acetylpyridine adenine dinucleotide, oxidised form
  • Z3234879531
  • [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
  • 3-Acetylpyridine-DPN
  • (3-Acetylpyridine)AD
  • DTXSID901018980
  • Acetylpyridine adenine dinucleotide
  • Beta-3-acetylpyridine adenine dinucleotide
  • MFCD00078882
  • 3-acetylpyridine adenine dinucleotide
  • 3-Acetyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'ester
  • Nicotinamide acetylpyridine dinucleotide
  • AKOS015892306
  • Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-acetyl-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
  • APAD, Oxidized
  • NSC 20275
  • Acetylpyridine-adenine dinucleotide
  • PD057552
  • 3-Acetyl-1-((2R,3R,4S,5R)-5-((((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridin-1-ium
  • 3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1-pyridin-1-ylium
  • EINECS 201-649-4
  • 3-Acetylpyridine diphosphopyridine nucleotide (VAN)
  • 3-Acetyl NAD
  • F73777
  • C22H28N6O14P2
  • 86-08-8
  • 3-acetyl-1-((2R,3R,4S,5R)-5-((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)oxidophosphoryloxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridinium
  • 3-acetylpyridineadeninedinucleotide
  • 3-Acetylpyridine adenine dinucleotide, oxidised form
  • CHEBI:166857
  • [(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
  • C22-H28-N6-O14-P2
  • (3-Acetylpyridine)AD
  • 3-Acetylpyridineadenine dinucleotide
  • Beta-3-acetylpyridine adenine dinucleotide
  • 3-Acetylpyridine-adenine dinucleotide
  • MFCD00078882
  • 3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphorylphosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda(5)-pyridin-1-ylium
  • 3-acetylpyridine adenine dinucleotide
  • 3-acetylpyridine-NAD
  • Nicotinamide acetylpyridine dinucleotide
  • 3-Acetylpyridine NAD
  • Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-acetyl-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
  • CS-0135909
  • CHEBI:166857
  • 3-Acetylpyridine adenine dinucleotide, oxidised form 92+%
  • AcPyAD
  • C22-H28-N6-O14-P2
  • 3-Acetylpyridineadenine dinucleotide
  • 3-Acetylpyridine-adenine dinucleotide
  • 3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphorylphosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda(5)-pyridin-1-ylium
  • 3-acetylpyridine-NAD
  • 3-Acetylpyridine NAD
  • CS-0135909
  • 3-Acetylpyridine adenine dinucleotide, oxidised form 92+%
  • AcPyAD
  • Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-acetyl-1-β-D-ribofuranosylpyridinium hydroxide, inner salt
  • Pyridinium, 3-acetyl-1-β-D-ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI)
  • Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 3-acetyl-1-β-D-ribofuranosylpyridinium hydroxide, inner salt (8CI)
  • Diphosphopyridine nucleotide, 1-(3-pyridinyl)ethanone analog
  • Nicotinamide-adenine dinucleotide, 3-acetyl analog
  • Reduced acetylpyridine adenine dinucleotide
  • HY-131485
物化性质
实验特性
LogP -0.89280
PSA 314.69000
颜色与性状 不确定。
溶解性 不确定。
计算特性
精确分子量 662.11400
氢键供体数量 6
氢键受体数量 18
可旋转化学键数量 11
同位素质量 662.113873
重原子数量 44
复杂度 1120
同位素原子数量 0
确定原子立构中心数量 8
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) -5.2
互变异构体数量 6
表面电荷 0
拓扑分子极性表面积 295
相关文献
专业数据库参考
PubChemId 123926
化合物详情(旧版)

SMILES

CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OP(=O)(O)OC[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O3)N4C5C(=C(N)N=CN=5)N=C4)O2

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