Chem
J-GLOBAL ID:200907082442055730
Nikkaji number:J727.496C
2,4-Dichlorobenzoyl-CoA
2,4-ジクロロベンゾイルCoA
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C26 H34 Cl2 N7 O17 P3 S
Molecular formula furigana:
C26-H34-CL2-N7-O17-P3-S
Molecular weight:
912.470
InChI:
InChI=1S/C26H34Cl2N7O17P3S/c1-26(2,20(38)23(39)30-6-5-16(36)34-56-25(40)13-4-3-12(27)7-14(13)28)9-49-55(46,47)52-54(44,45)48-8-15-19(51-53(41,42)43)18(37)24(50-15)35-11-33-17-21(29)31-10-32-22(17)35/h3-4,7,10-11,15,18-20,24,37-38H,5-6,8-9H2,1-2H3,(H,30,39)(H,34,36)(H,44,45)(H,46,47)(H2,29,31,32)(H2,41,42,43)/t15-,18-,19-,20+,24-/m1/s1
InChI key:
RUIWPIJBWLMXCM-DJVIHCHSSA-N
SMILES:
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NSC(=O)c1ccc(Cl)cc1Cl
Systematic name (3):
アデノシン3′-りん酸5′-[二りん酸P2 -[(R)-3-ヒドロキシ-2,2-ジメチル-3-[[2-[(2,4-ジクロロベンゾイルチオ)カルバモイル]エチル]カルバモイル]プロピル]]
{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-2-({[({[(3R)-3-({2-[(2,4-ジクロロベンゾイルスルファニル)カルバモイル]エチル}カルバモイル)-3-ヒドロキシ-2,2-ジメチルプロポキシ](ヒドロキシ)ホスホリル}オキシ)(ヒドロキシ)ホスホリル]オキシ}メチル)-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホン酸
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2,4-dichlorobenzoylsulfanyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Other name (5):
2,4-ジクロロベンゾイルCoA
2,4-Dichlorobenzoyl CoA
Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2 -[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[(2,4-dichlorobenzoylthio)carbamoyl]ethyl]carbamoyl]propyl]] ester
2,4-Dichlorobenzoyl-CoA
2,4-ジクロロベンゾイル-CoA
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