(3R,4S,5R,6R)-6-(hydroxymethyl)(4-13C)oxane-2,3,4,5-tetrol

• ChemBase编号: 136488
• 分子式: C6H12O6
• 平均质量: 181.14853484
• 单一同位素质量: 181.06674294
• SMILES: C([C@@H]1[C@H]([13C@@H]([C@@H](C(O1)O)O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([13C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1/i4+1
• InChIKey: WQZGKKKJIJFFOK-KNBZEHSBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5R,6R)-6-(hydroxymethyl)(4-^1^3C)oxane-2,3,4,5-tetrol
• IUPAC传统名: (3R,4S,5R,6R)-6-(hydroxymethyl)(4-^1^3C)oxane-2,3,4,5-tetrol
• 别名: D-Mannopyranose-3-13C; D-Mannose-3-13C

登记号

• MDL号: MFCD08459868
• PubChem SID: 162230758
• PubChem CID: 71309852

理论计算性质

• Acid pKa: 11.298101
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• 摩尔折射率: 35.9234 cm^3
• 极化性: 15.155883 Å^3
• 极化表面积: 110.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 133-140 °C(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 181.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H12O6

详细说明

Sigma Aldrich - 749419

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.