beta-Methylene thiazole-4-carboxamide adenine dinucleotide
基本情報
- CAS
102977-57-1- 標準SMILES
NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1- InChIKey
CRWWKLKZKYLFQV-HVIRUEHBSA-N- 分子式
- C20H27N7O13P2S
- 平均分子量
- 667.5 g/mol
- 単同位体質量
- 667.08627911
概要
a phosphodiesterase-resistant analog of TAD; structure in first source
名称と識別子
- 優先名称
- beta-Methylene thiazole-4-carboxamide adenine dinucleotide
- IUPAC
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
名称と別名
beta-Methylene tadbeta-Tad102977-57-1beta-Methylene thiazole-4-carboxamide adenine dinucleotideRefChem:917085BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDESant7NSC6179981lrtNSC 617998.beta.-Methylene TAD[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
名称をさらに表示
SCHEMBL29397331Q27465879[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoylthiazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl]phosphinic acid{[(2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylmethyl}-phosphonic acid mono-[(2R,3S,4R,5R)-5-(4-carbamoyl-thiazol-2-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] esterAdenosine, 5'-(hydrogen (phosphonomethyl)phosphonate), 5'-ester with 2-beta-D-ribofuranosyl-4-thiazolecarboxamide
データベース識別子
物性
構造計算による物性
- XLogP
- -6
- 極性表面積
- 346 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 19
- 回転可能結合数
- 11
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 1,120
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