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 ID: 131030
• Molecular Formular: C58H34Cl2N14Na6O22S6
• Molecular Mass: 1680.20578
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -5.509732
• H Acceptors: 18
• H Donor: 4
• LogD (pH = 5.5): -1.0764691
• LogD (pH = 7.4): -1.078287
• Log P: -1.089023
• Molar Refractivity: 181.6666 cm^3
• Polarizability: 69.829865 Å^3
• Polar Surface Area: 306.52 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: dark blue

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: 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)

DETAILS

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.