19254-05-8 ((Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt)

结构式：

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner saltMOL文件

CAS号：

19254-05-8

英文名称：

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt

分子式：

C₂₁H₂₈N₇O₁₆P₃S

分子量：

759.47060585022

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt(19254-05-8)名称与标识符

名称

中文别名：

硫代辅酶腺嘌呤二核苷磷酸钠;金刚烷-2,4-二酮;硫代烟酰胺腺嘌呤二核苷酸磷酸钠盐;

英文别名：

ADENOSINE 5'-(TRIHYDROGEN DIPHOSATE), 2'-(SODIUM HYDROGEN PHOSPHATE), P',5'-ESTER WITH 3-(AMINOTHIOXOMETHYL)-1-BETA-D-RIBOFURANOSYLPYRIDIUM INNER SALT;ADENOSINE 5'-(TRIHYDROGEN DIPHOSATE), 2'-(SODIUM HYDROGEN PHOSPHATE), P',5'-ESTER WITH 3-(AMINOTHIOXOMETHYL)-1-β-D-RIBOFURANOSYLPYRIDIUM INNER SALT;5'-ester with3-(aminothioxomethyl)-1-b-D-ribofuranosylpyridinium, inner salt;Adenosine5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'®THIO-NADP SODIUM;Thio-NADP+;thionicotinamide adenine dinucleotide phosphate;thionicotinamide adenine dinucleotide phosphate monos. sa;THIONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE SODIUM;THIONICOTINAMIDE ADENINE DINUCLEOTIDE*PH OSPHATE SOD;Thionicotinamide TPN;THIONICOTINAMIDE-TPN SODIUM SALT;THIONICOTINAMID-TPN SODIUM SALT;TRIPHOSPHOTHIOPYRIDINE NUCLEOTIDE MONOSODIUM SALT;Triphosphothiopyridine nucleotide sodium salt; Thionucleotide-TPN; Thionicotinamide adenine dinucleotide phosphate; Thio-NADP; S-NADP; Pyridinium, 1-β-D-ribofuranosyl-3-(thiocarbamoyl)-, hydroxide, 5'→5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt (8CI);1-β-D-Ribofuranosyl-3-(thiocarbamoyl)pyridinium hydroxide, 5'-ester with adenosine 2'-phosphate 5'-pyrophosphate, inner salt (7CI);Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt;ADENOSINE 5/'-(TRIHYDROGEN DIPHOSATE), 2/'-(SODIUM HYDROGEN PHOSPHATE), P/',5/'-ESTER WITH 3-(AMINOT;C21-H28-N7-O16-P3-S;19254-05-8;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminothioxomethyl)-1-beta-D-ribofuranosylpyridinium inner salt;Thio-NADP;(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate;C21H28N7O16P3S;Pyridinium, 1-β-D-ribofuranosyl-3-(thiocarbamoyl)-, hydroxide, 5'→5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt (8CI);S-NADP;Thionucleotide-TPN;

标识符

InChIKey：

NYRJSROCIMIKPS-NNYOXOHSSA-N

Inchi：

1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-30H,5-6H2,(H2,23,48)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

SMILES：

S=C(C1=CC=C[N+](=C1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=NC4C(N)=NC=NC3=4)O2)OP(=O)(O)O)O)O1)O)[O-])N

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt(19254-05-8)物化性质

实验特性

LogP : -0.20570
PSA : 414.90000
沸点 : °Cat760mmHg
闪点 : °C
溶解度 : H2O: 50 mg/mL, clear, yellow
密度 : g/cm3

计算特性

精确分子量 : 781.03500
氢键供体数量 : 8
氢键受体数量 : 17
可旋转化学键数量 : 13
同位素质量 : 759.052608
重原子数量 : 48
复杂度 : 1310
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） : -5.3
拓扑分子极性表面积 : 383

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt(19254-05-8)安全信息

WGK Germany： 3
储存条件： −20°C
FLUKA BRAND F CODES： 3-10

Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium, inner salt(19254-05-8)推荐厂家更多厂家(1)

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