1910-41-4 (FADH,FADH)

FADH(1910-41-4)名称与标识符

名称

英文别名:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phos;flavin adenine dinucleotide fully reduced neutral;Riboflavin5'-(trihydrogen diphosphate), 1,5-dihydro-, P'®[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferr;[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate;1,5-dihydro-FAD;5'-ester with adenosine;FADH; Reduced flavine 2 adenine dinucleotide; FADH ; Dihydro-FAD; Benzo[g]pteridine, riboflavin 5'-(trihydrogen diphosphate) deriv.; Adenosine pyrophosphate, 5'→5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5- tetrahydroxypentyl)alloxazine (7CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5- tetrahydroxypentyl)alloxazine (8CI);Riboflavin 5'-(trihydrogen diphosphate), 1,5-dihydro-, P'→5'-ester with adenosine;flavin adenine dinucleotide (reduced);Benzo[gr]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv;1,5-dihydro-Riboflavin 5'-(trihydrogen diphosphate) P'->5'-ester with adenosine;Riboflavin 5'-(trihydrogen diphosphate), 1,5-dihydro-, P'-5'-ester with adenosine;1,5-dihydro-P-5-ester with adenosine;C01352;Q27102690;CHEBI:17877;adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate};Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine (7CI);Dihydro-FAD;SCHEMBL4363188;Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate);[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,;C27H35N9O15P2;DTXSID301343006;Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine (8CI);1910-41-4;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;Reduced flavine adenine dinucleotide;Q27113979;Adenosine pyrophosphate 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;DIHYDROFLAVINE-ADENINE DINUCLEOTIDE;flavin adenine dinucleotide reduced;FADH2;Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv;Adenosine 5-(trihydrogen pyrophosphate);Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;C27-H35-N9-O15-P2;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid;Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine;Riboflavin 5'-(trihydrogen diphosphate), 1,5-dihydro-, P'-5'-ester with adenosine (9CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine (8CI);Adenosine pyrophosphate, 5'→5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine (7CI);Benzo[g]pteridine, riboflavin 5'-(trihydrogen diphosphate) deriv.;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name);1,5-dihydro-FAD(2-);(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate;dihydroflavin adenine dinucleotide(2-);1,5-dihydro-FAD dianion;FADH2 dianion;dihydroflavin adenine dinucleotide dianion;FADH(2);

标识符

InChIKey:
YPZRHBJKEMOYQH-UYBVJOGSSA-N
Inchi:
1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
SMILES:
P(=O)(O)(OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C(NC(N2)=O)=O)NC2C=C(C)C(C)=CC1=2)O)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

FADH(1910-41-4)物化性质

计算特性

  • 精确分子量 : 787.17278544g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 13
  • 同位素质量 : 787.17278544g/mol
  • 重原子数量 : 53
  • 复杂度 : 1520
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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) : -4.8
  • 拓扑分子极性表面积 : 356Ų

FADH(1910-41-4)合成路线

合成路线:1 步
反应条件:
参考文献:
E. coli Nickel-Iron Hydrogenase 1 Catalyses Non-native Reduction of Flavins: Demonstration for Alkene Hydrogenation by Old Yellow Enzyme Ene-reductases
By Joseph Srinivasan, Shiny et al, Angewandte Chemie, 2021, 60(25), 13824-13828
合成路线:2 步
反应条件:
参考文献:
Development of a high performance electrochemical cofactor regeneration module and its application to the continuous reduction of FAD
By Ruinatscha, Reto et al, Journal of Molecular Catalysis B: Enzymatic, 2014, 103, 100-105

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