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16266-52-7 | 2-Anthracenesulfonic acid, 1-amino-4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CAS No: 16266-52-7 Catalog No: AG001TB4 MDL No:
Product Description
Catalog Number:
AG001TB4
Chemical Name:
2-Anthracenesulfonic acid, 1-amino-4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CAS Number:
16266-52-7
Molecular Formula:
C23H13Cl2N6Na2O8S2+
Molecular Weight:
682.4003
IUPAC Name:
disodium;1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
InChI:
InChI=1S/C23H14Cl2N6O8S2.2Na/c24-21-29-22(25)31-23(30-21)28-12-6-5-9(7-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33;;/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31);;/q;2*+1/p-2
InChI Key:
PBDJUADDYHDIFK-UHFFFAOYSA-L
SMILES:
Clc1nc(nc(n1)Cl)Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+].[Na+]
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
679.933g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
681.383g/mol
Monoisotopic Mass:
679.933g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
254A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor. | Journal of medicinal chemistry 20110210 |
| High-affinity, non-nucleotide-derived competitive antagonists of platelet P2Y12 receptors. | Journal of medicinal chemistry 20090625 |
| Purine and pyrimidine (P2) receptors as drug targets. | Journal of medicinal chemistry 20020912 |
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