| CAS Number | 1052087-90-7 |
| Catalog Number | AG0096X0 |
| Chemical Name | PSB 0739 |
| IUPAC Name | disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate |
| InChI | InChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2 |
| InChI Key | QBLLYXXXOJUNCV-UHFFFAOYSA-L |
| MDL Number | MFCD22683797 |
| Molecular Formula | C26H17N3Na2O8S2 |
| Molecular Weight | 609.5380 |
| SMILES | C1(N)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(NC2=CC=C(NC3=CC=CC=C3)C(S(O[Na])(=O)=O)=C2)C=C1S(O[Na])(=O)=O |
| Synonyms | PSB-0739 Sodium,
PSB 0739,
1052087-90-7,
PSB-0739,
CHEMBL455536,
1-Amino-9,10-dihydro-9,10-dioxo-4-[[4-(phenylamino)-3-sulfophenyl]amino]-2-anthracenesulfonic acid sodium salt,
SCHEMBL3019529,
AKOS024457910,
D01IEX,
|
| Complexity | 1120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 609.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 609.535g/mol |
| Monoisotopic Mass | 609.025g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 215A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number