Chem
J-GLOBAL ID：201107004485950153
Nikkaji number：J2.955.247I
Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[3-(4-hydroxyphenyl)acryloyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
アデノシン3′-りん酸5′-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-[[3-(4-ヒドロキシフェニル)アクリロイル]チオ]エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
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
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
Molecular formula： C30H42N7O18P3S
Molecular formula furigana： C30-H42-N7-O18-P3-S
Molecular weight： 913.680
InChI：
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1
InChI key：
DMZOKBALNZWDKI-YUXRTGJASA-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(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1
Systematic name (3)：
- アデノシン3′-りん酸5′-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-[[3-(4-ヒドロキシフェニル)アクリロイル]チオ]エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
- {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({ヒドロキシ[3-ヒドロキシ-3-({2-[(2-{[3-(4-ヒドロキシフェニル)プロパ-2-エノイル]スルファニル}エチル)カルバモイル]エチル}カルバモイル)-2,2-ジメチルプロポキシ]ホスホリル}オキシ)ホスホリル]オキシ}メチル)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)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[3-(4-hydroxyphenyl)acryloyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
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