Products 1628858-03-6
CAS 1628858-03-6 is the registry number for Pafolacianine (tetrasodium). Offered by: MedChemExpress. Available pack sizes: Get quote.
Tetrasodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate (CAS 1628858-03-6) is a chemical compound with the molecular formula C61H63N9Na4O17S4 and a molecular weight of 1414.4 g/mol. IUPAC name: tetrasodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate. InChIKey: LRVBSDMJFVZFHH-NFVAJSDSSA-J.
| Molecular formula | C61H63N9Na4O17S4 |
|---|---|
| Molecular weight | 1414.4 g/mol |
| IUPAC name | tetrasodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate |
| InChIKey | LRVBSDMJFVZFHH-NFVAJSDSSA-J |
| SMILES | CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)[O-])NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+] |
Computed by PubChem (NCBI)