[(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylsulfanium

• ChemBase编号: 197285
• 分子式: C11H17N3O5S
• 平均质量: 303.33478
• 单一同位素质量: 303.08889166
• SMILES: n1(c(c(c(=O)n(c1=O)C)[S+](CC[C@@H](C(=O)O)N)C)[O-])C
• Canonical SMILES: N[C@H](C(=O)O)CC[S+](c1c([O-])n(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C11H17N3O5S/c1-13-8(15)7(9(16)14(2)11(13)19)20(3)5-4-6(12)10(17)18/h6H,4-5,12H2,1-3H3,(H-,15,16,17,18)/t6-,20?/m0/s1
• InChIKey: QPYWDEBBLFBZMU-NUMTUQHPSA-N

名称和登记号

名称

• IUPAC标准名: [(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylsulfanium
• IUPAC传统名: [(3S)-3-amino-3-carboxypropyl](1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)methylsulfanium

登记号

• PubChem SID: 164253195
• PubChem CID: 16398937

理论计算性质

• Acid pKa: 1.8076078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.897805
• LogD (pH = 7.4): -6.859643
• Log P: -2.1259654
• 摩尔折射率: 92.5426 cm^3
• 极化性: 28.400675 Å^3
• 极化表面积: 127.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds