N-[(3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide

• ChemBase编号: 89929
• 分子式: C8H13NO6
• 平均质量: 219.19192
• 单一同位素质量: 219.07428714
• SMILES: OC[C@@H]1[C@@H]([C@H]([C@@H](C(=O)O1)NC(=O)C)O)O
• Canonical SMILES: OC[C@H]1OC(=O)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6+,7+/m1/s1
• InChIKey: NELQYZRSPDCGRQ-BWBBJGPYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide
• IUPAC传统名: N-[(3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide
• 别名: N-Acetyl-D-glucosamino-1,5-lactone; 2-Acetamido-2-deoxy-D-gluconolactone; 2-Acetamido-2-deoxy-D-glucono-1,5-lactone

登记号

• CAS号: 19026-22-3
• MDL号: MFCD00076154
• PubChem SID: 162076784
• PubChem CID: 25322970

理论计算性质

• Acid pKa: 11.598224
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.0333087
• LogD (pH = 7.4): -3.0333328
• Log P: -3.0333083
• 摩尔折射率: 45.8801 cm^3
• 极化性: 18.871698 Å^3
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168-170°C

安全信息

• 保存注意事项: Irritant/Hygroscopic/Store under Argon/Store at -20oC

详细说明

Apollo Scientific Ltd - OR5600T

Inhibits breakdown of products by b-hexosaminidase (s) when the culture medium is used as an enzyme source.