Chem
J-GLOBAL ID：200907046372246367   Nikkaji number：J2.651.517C

2-(8-Azido-3,6-dioxaoctane-1-ylthio)-N,4-O,7-O,8-O,9-O-pentaacetyl-2-deoxy-α-neuraminic acid methyl ester

2-(8-アジド-3,6-ジオキサオクタン-1-イルチオ)-N,4-O,7-O,8-O,9-O-ペンタアセチル-2-デオキシ-α-ノイラミン酸メチル
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： C26H40N2[N-][N+]O14S
Molecular formula furigana： C26-H40-N4-O14-S
Molecular weight： 664.680
InChI： InChI=1S/C26H40N4O14S/c1-15(31)29-22-20(41-17(3)33)13-26(25(36)37-6,45-12-11-39-10-9-38-8-7-28-30-27)44-24(22)23(43-19(5)35)21(42-18(4)34)14-40-16(2)32/h20-24H,7-14H2,1-6H3,(H,29,31)/t20-,21+,22+,23+,24+,26-/m0/s1
InChI key： RKKZJEGOXRHRID-UQJVNAJPSA-N
SMILES： COC(=O)[C@]1(C[C@H](OC(=O)C)[C@@H](NC(=O)C)[C@@H](O1)[C@H](OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)SCCOCCOCCN=[N+]=[N-]
Systematic name  (3)：
  • 2-(8-アジド-3,6-ジオキサオクタン-1-イルチオ)-N,4-O,7-O,8-O,9-O-ペンタアセチル-2-デオキシ-α-ノイラミン酸メチル
  • メチル (2S,4S,5R,6R)-4-(アセチルオキシ)-2-({2-[2-(2-アジドエトキシ)エトキシ]エチル}スルファニル)-5-アセトアミド-6-[(1S,2R)-1,2,3-トリス(アセチルオキシ)プロピル]オキサン-2-カルボキシラート
  • methyl (2S,4S,5R,6R)-4-(acetyloxy)-2-({2-[2-(2-azidoethoxy)ethoxy]ethyl}sulfanyl)-5-acetamido-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
Other name (1)：
  • 2-(8-Azido-3,6-dioxaoctane-1-ylthio)-N,4-O,7-O,8-O,9-O-pentaacetyl-2-deoxy-α-neuraminic acid methyl ester
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