74784-45-5 ([(S)-4-2H]NADPH,Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with (4S)-1,4-dihydro-1-β-D-ribofuranosyl-3-pyridine-4-d-carboxamide)

快速询单

结构式：

[(S)-4-2H]NADPHMOL文件

CAS号：

74784-45-5

中文名称：

[(S)-4-2H]NADPH

英文名称：

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with (4S)-1,4-dihydro-1-β-D-ribofuranosyl-3-pyridine-4-d-carboxamide

分子式：

C₂₁H₃₀N₇O₁₇P₃

分子量：

746.427049160004

[(S)-4-2H]NADPH(74784-45-5)名称与标识符

名称

中文别名：

3-氧杂环戊烷三氟硼酸钾;β-内NADPH-D;立他司特杂质T;4-氯-3-硝基苯磺酰氯(易制爆,甄准不供应);沙氏倚囊霉;雷丸;裂拟迷孔菌;茶色拟迷孔菌;粗糙拟迷孔菌;褐拟迷孔菌;

英文别名：

β-NADPH-D;NADPH-D;β-NADPH-D Discontin;β-NADPH-DDiscontinued;1-Dimethylamino-4-trimethylsilylbenzene;5'-ester with (4S)-1,...;5'-ester with (4S)-1,4-dihydro-1-b-D-ribofuranosyl-3;5'-ester with (4S)-1,4-dihydro-1-b-D-ribofuranosyl-3-pyridine-4-d-carboxamide;Adenosine5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'®Me3SiC6H4-p-NMe2;N,N-dimethyl-4-trimethylsilanyl-aniline;p-Dimethylaminophenyltrimethylsilane; [(S)-4-d]NADPH ; [(S)-4- 2H]NADPH; Adenosine, 2'-phosphate 5'-pyrophosphate, 5'-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotin-4α-d-amide (7CI);Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridine-4-d- carboxamide, (S)-;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with (4S)-1,4-dihydro-1-β-D-ribofuranosyl-3-pyridine-4-d-carboxamide;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5R)-5-[(4S)-3-carbamoyl-4-deuterio-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;lifitegrast impurity T;1,1',1''-Phosphinylidynetrisaziridine-d12;Aphoxide-d12;APO-d12;ENT 24915-d12;N,N',N''-Tri-1,2-ethanediylphosphoric TriaMide-d12;NSC 9717-d12;74784-45-5;?-NADPH-D;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridine-4-d-carboxamide, (S)-;Adenosine, 2'-phosphate 5'-pyrophosphate, 5'-ester with 1,4-dihydro-1-β-D-ribofuranosylnicotin-4α-d-amide (7CI);[(S)-4-2H]NADPH;[(S)-4-d]NADPH;

标识符

InChIKey：

ACFIXJIJDZMPPO-FNCXJVNDSA-N

Inchi：

1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i2D/t2?,10-,11-,13-,14-,15-,16-,20-,21-

SMILES：

P(=O)(O)(O)O[C@H]1[C@H](N2C=NC3C(N)=NC=NC2=3)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=CC([2H])C(C(N)=O)=C3)O2)O)O)[C@H]1O

[(S)-4-2H]NADPH(74784-45-5)物化性质

实验特性

LogP : -1.35000
PSA : 393.58000
折射率 : 1.849
沸点 : 1175.129°C at 760 mmHg
闪点 : 664.494°C
密度 : 2.287

计算特性

精确分子量 : 746.09700
氢键供体数量 : 9
氢键受体数量 : 22
可旋转化学键数量 : 13
同位素质量 : 746.09738025g/mol
重原子数量 : 48
复杂度 : 1410
同位素原子数量 : 1
确定原子立构中心数量 : 8
不确定原子立构中心数量 : 1
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） : -6.8
拓扑分子极性表面积 : 364Å²

[(S)-4-2H]NADPH(74784-45-5)安全信息

储存条件： -20°C

[(S)-4-2H]NADPH(74784-45-5)推荐厂家更多厂家(2)

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
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[(S)-4-2H]NADPH(74784-45-5)合成路线

合成路线：1 步

53-57-6

74784-45-5

80443-35-2

反应条件：

1.1R:C:37250-50-3, 8 h, 37°C, pH 8; 10 min, 60°C

参考文献：

Functional characterization of rose phenylacetaldehyde reductase (PAR), an enzyme involved in the biosynthesis of the scent compound 2-phenylethanol

By Chen, Xiao-Min et al, Journal of Plant Physiology, 2011, 168(2), 88-95

合成路线：1 步

53-59-8

74784-45-5

反应条件：

1.1R:R:NaHCO3, C:9028-53-9, S:H2O, rt, pH 7.5

参考文献：

Substrate selectivity of an isolated enoyl reductase catalytic domain from an iterative highly reducing fungal polyketide synthase reveals key components of programming

By Roberts, Douglas M. et al, Chemical Science, 2017, 8(2), 1116-1126

合成路线：1 步

1184-16-3

_63%

74784-45-5

反应条件：

1.1R:D-Glucose, C:37250-50-3, S:H2O, 1 h, 30°C

参考文献：

Kinetic and solvent isotope effects on biotransformation of aromatic amino acids and their derivatives

By Kanska, Marianna et al, Journal of Labelled Compounds and Radiopharmaceuticals, 2016, 59(14), 627-634

合成路线：1 步

53-59-8

74784-45-5

反应条件：

1.1R:D2O, R:Cleland's reagent, R:N(CH2CH2OH)3, R:NaOD, S:H2O, 4 h, rt, pH 8.9

参考文献：

Cofactor mobility determines reaction outcome in the IMPDH and GMPR (β-α)8 barrel enzymes

By Patton, Gregory C. et al, Nature Chemical Biology, 2011, 7(12), 950-958

合成路线：1 步

53-59-8

74784-45-5

反应条件：

1.1R:C:9028-53-9

参考文献：

α-Secondary Isotope Effects as Probes of "Tunneling-Ready" Configurations in Enzymatic H-Tunneling: Insight from Environmentally Coupled Tunneling Models

By Pudney, Christopher R. et al, Journal of the American Chemical Society, 2006, 128(43), 14053-14058

合成路线：1 步

53-59-8

74784-45-5

反应条件：

1.1R:C:9028-53-9, S:H2O, 1 h, 37°C, pH 8

参考文献：

Biosynthesis of acaterin: Mechanism of the reaction catalyzed by dehydroacaterin reductase

By Nakano, Sayaka et al, Bioorganic & Medicinal Chemistry, 2006, 14(18), 6404-6408