153-59-3 (AcPyADH,Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1-(1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinyl)ethanone)

结构式:
CAS号:
153-59-3
中文名称:
AcPyADH
英文名称:
Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1-(1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinyl)ethanone
分子式:
C115H202N56O32
分子量:
2881.19039678574

AcPyADH(153-59-3)名称与标识符

名称

英文别名:
CID 101581520; Nicotinamide- adenine dinucleotide, reduced, 3-acetyl analog; Diphosphopyridine nucleotide, reduced, 3-acetyl analog; Acetyl-NADH; AcPyADH; 3-Acetylpyridine-NADH; 3-APADH; 1,4-Dihydro-3-acetylpyridine adenine dinucleotide; Adenosine 5'-pyrophosphate, 5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridyl methyl ketone (6CI,7CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridyl methyl ketone (8CI);Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1-(1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinyl)ethanone;CHEBI:166858;Adenosine 5 inverted exclamation marka-(trihydrogen diphosphate), P inverted exclamation marka inverted exclamation marku5 inverted exclamation marka-ester with 1-(1,4-dihydro-1-;153-59-3;Adenosine 5'-[diphosphoric acid beta-[1-[(3-acetyl-1,4-dihydropyridin)-1-yl]-1,5-dideoxy-beta-D-ribofuranos-5-yl]] ester;ap-NADH;3-acetyl NADH;A-D-ribofuranosyl-3-pyridinyl)ethanone;Adenosine 5'-pyrophosphate, 5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridyl methyl ketone (6CI,7CI);1,4-Dihydro-3-acetylpyridine adenine dinucleotide;3-APADH;3-Acetylpyridine-NADH;AcPyADH;Acetyl-NADH;Diphosphopyridine nucleotide, reduced, 3-acetyl analog;Nicotinamide-adenine dinucleotide, reduced, 3-acetyl analog;

标识符

InChIKey:
WGAJBSDLAVSKQW-WKUHGVLKSA-N
Inchi:
1S/C115H202N56O32/c1-57(152-90(188)74(31-34-79(116)174)163-97(195)73(30-17-47-150-115(138)139)166-105(203)87(58(2)172)169-102(200)64(153-59(3)173)20-6-7-37-140-82(177)53-170(54-84(180)181)48-49-171(55-85(182)183)56-86(184)185)89(187)155-65(22-9-39-142-107(122)123)91(189)158-72(29-16-46-149-114(136)137)99(197)168-78(51-81(118)176)104(202)162-69(26-13-43-146-111(130)131)94(192)157-66(23-10-40-143-108(124)125)92(190)156-67(24-11-41-144-109(126)127)93(191)159-71(28-15-45-148-113(134)135)98(196)167-77(50-60-52-151-62-19-5-4-18-61(60)62)103(201)161-70(27-14-44-147-112(132)133)96(194)165-76(33-36-83(178)179)101(199)160-68(25-12-42-145-110(128)129)95(193)164-75(32-35-80(117)175)100(198)154-63(88(119)186)21-8-38-141-106(120)121/h4-5,18-19,52,57-58,63-78,87,151,172H,6-17,20-51,53-56H2,1-3H3,(H2,116,174)(H2,117,175)(H2,118,176)(H2,119,186)(H,140,177)(H,152,188)(H,153,173)(H,154,198)(H,155,187)(H,156,190)(H,157,192)(H,158,189)(H,159,191)(H,160,199)(H,161,201)(H,162,202)(H,163,195)(H,164,193)(H,165,194)(H,166,203)(H,167,196)(H,168,197)(H,169,200)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H4,120,121,141)(H4,122,123,142)(H4,124,125,143)(H4,126,127,144)(H4,128,129,145)(H4,130,131,146)(H4,132,133,147)(H4,134,135,148)(H4,136,137,149)(H4,138,139,150)/t57-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,87-/m0/s1
SMILES:
O/C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](CC(=N)O)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H](C)/N=C(/[C@H](CCC(=N)O)/N=C(/[C@H](CCCNC(=N)N)/N=C(/[C@H]([C@@H](C)O)/N=C(/[C@H](CCCC/N=C(/CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)\O)/N=C(\C)/O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)\O)=N\[C@H](/C(=N/[C@H](/C(=N/[C@H](/C(=N/[C@H](/C(=N/[C@H](/C(=N/[C@H](C(=N)O)CCCNC(=N)N)/O)CCC(=N)O)/O)CCCNC(=N)N)/O)CCC(=O)O)/O)CCCNC(=N)N)/O)CC1=CNC2C=CC=CC1=2

AcPyADH(153-59-3)物化性质

计算特性

  • 精确分子量 : 2880.593423g/mol
  • 氢键供体数量 : 63
  • 氢键受体数量 : 67
  • 可旋转化学键数量 : 116
  • 同位素质量 : 2879.590069g/mol
  • 重原子数量 : 203
  • 复杂度 : 6920
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 19
  • 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) : -9.7
  • 拓扑分子极性表面积 : 1610
  • 分子量 : 2881.2g/mol

AcPyADH(153-59-3)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
询单

AcPyADH(153-59-3)合成路线

合成路线:1 步
反应条件:
参考文献:
Investigation of NADH binding, hydride transfer, and NAD+ dissociation during NADH oxidation by mitochondrial complex I using modified nicotinamide nucleotides
By Birrell, James A. and Hirst, Judy, Biochemistry, 2013, 52(23), 4048-4055
合成路线:1 步
反应条件:
参考文献:
Artificial electron carriers for photoenzymatic synthesis under visible light
By Lee, Sahng Ha et al, Chemistry - A European Journal, 2012, 5490-5495, S5490/1-S5490/8