6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide

• ChemBase编号: 154096
• 分子式: C31H46N6O7S4
• 平均质量: 742.99294
• 单一同位素质量: 742.23108184
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCCCC(C(=O)NCCSS(=O)(=O)C)NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C31H46N6O7S4/c1-37(2)25-13-8-11-22-21(25)10-9-15-27(22)48(43,44)36-23(30(39)33-18-19-46-47(3,41)42)12-6-7-17-32-28(38)16-5-4-14-26-29-24(20-45-26)34-31(40)35-29/h8-11,13,15,23-24,26,29,36H,4-7,12,14,16-20H2,1-3H3,(H,32,38)(H,33,39)(H2,34,35,40)/t23?,24-,26-,29-/m0/s1
• InChIKey: VGMGNIVELCIONM-UCIULOAQSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• IUPAC传统名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• 别名: MTS-DB; 2-[(N-Dansyl-biocytin)amido]ethyl-methanethiosulfonate

登记号

• MDL号: MFCD16872053
• PubChem SID: 162248235
• PubChem CID: 71311790

理论计算性质

• Acid pKa: 9.874956
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.0513301
• LogD (pH = 7.4): 1.1039553
• Log P: 1.1059743
• 摩尔折射率: 191.1061 cm^3
• 极化性: 76.663864 Å^3
• 极化表面积: 182.88 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λem 560 nm±15 nm

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (coupling rate)
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C31H46N6O7S4