基本情報
- CAS
3863-56-7- 標準SMILES
CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O- InChIKey
ITVFJXYJMFKBES-ACMLXWNCSA-N- 分子式
- C17H27N3O20P2S
- 平均分子量
- 687.4 g/mol
- 単同位体質量
- 687.03838543
概要
UDP-N-acetyl-alpha-D-galactosamine 4-sulfate is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-).
名称と識別子
- 優先名称
- uridine diphosphate-N-acetylgalactosamine 4-sulfate
- IUPAC
- [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
名称と別名
Udp-Ga1NAc-SUridine diphosphate-N-acetylgalactosamine 4-sulfateUDP-N-acetyl-alpha-D-galactosamine 4-sulfateCHEBI:132804Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl) ester[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate((2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl) (((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl) hydrogen phosphateUridine 5'-(trihydrogen diphosphate), P'-[2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl] esterRefChem:1932913863-56-7Udp-N-acetylgalactosamine 4-sulfate[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
名称をさらに表示
C04426AC1MIXZSDTXSID501112053NS00122365Q27225670(2R,3R,4R,5R,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphateUridine 5a(2)-(trihydrogen diphosphate), Pa(2)-[2-(acetylamino)-2-deoxy-4-O-sulfo-I+/--D-galactopyranosyl] ester
物性
構造計算による物性
- XLogP
- -7.6
- 極性表面積
- 352 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 20
- 回転可能結合数
- 12
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 1,310
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