hexasodium 1-amino-4-{[4-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate 1-amino-4-{[4-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase编号: 131030
• 分子式: C58H34Cl2N14Na6O22S6
• 平均质量: 1680.20578
• 单一同位素质量: 1677.90595584
• SMILES: c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)N)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1ccc(cc1)S(=O)(=O)[O-].c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)N)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1.Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(S(=O)(=O)[O-])c(c2c1C(=O)c1ccccc1C2=O)N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C29H20ClN7O11S3.6Na/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39;30-27-35-28(33-13-5-8-15(9-6-13)49(40,41)42)37-29(36-27)34-18-10-7-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39;;;;;;/h2*1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;;;;/q;;6*+1/p-6
• InChIKey: RGDRXZXHLZYVSR-UHFFFAOYSA-H

名称和登记号

名称

• IUPAC标准名: hexasodium 1-amino-4-{[4-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate 1-amino-4-{[4-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC传统名: hexasodium 1-amino-4-{[4-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxoanthracene-2-sulfonate 1-amino-4-{[4-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxoanthracene-2-sulfonate
• 别名: 1-Amino-4-[[4-[[4-chloro-6-[[3 (or 4)-sulfophenyl]amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid; GST Inhibitor-1; Basilen Blue E-3G; Cibacron Blue F3G-A; Cibacron Blue F3GA; Procion® Blue H-B; Reactive Blue 2

登记号

• CAS号: 12236-82-7
• EC号: 249-524-3
• Beilstein号: 6561550
• PubChem SID: 162225308; 24278686
• PubChem CID: 16219925
• Color Index Number: 61211

理论计算性质

• Acid pKa: -5.509732
• 质子受体: 18
• 质子供体: 4
• LogD (pH = 5.5): -1.0764691
• LogD (pH = 7.4): -1.078287
• Log P: -1.089023
• 摩尔折射率: 181.6666 cm^3
• 极化性: 69.829865 Å^3
• 极化表面积: 306.52 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

• 溶解度: H2O: soluble
• 外观: dark blue

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... LPAR4(2846), LTB4R(1241), P2RY1(5028), P2RY10(27334), P2RY11(5032), P2RY12(64805), P2RY13(53829), P2RY14(9934), P2RY2(5029), P2RY4(5030), P2RY5(10161), P2RY6(5031), P2RY8(286530)

详细说明

Sigma Aldrich - R115

Biochem/physiol Actions
P2Y purinoceptor antagonist; most potent antagonist for ATP-activated channels.
法律信息
Procion is a registered trademark of Dystar Textilfarben GmbH & Co.