Pafolacianine Sodium
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
Molecular Identity
Pafolacianine Sodium
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
PubChem CID: 135564971
2D Structure
Properties
C61H63N9Na4O17S4
Molecular Formula
1414.40
Molecular Weight
g/mol
1413.2816
Exact Mass
Da
452
TPSA
May have limited oral absorption
4
H-Bond Donors
22
H-Bond Acceptors
3140
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)OC6=CC=C(C=C6)CC(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+]Isomeric SMILES
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+]Synonyms(17)
cytaluxPafolacianine sodiumOTL-38 tetrasodiumPafolacianine tetrasodiumOTL38 TETRASODIUMOTL0038 TETRASODIUM4HUF3V875COTL-0038 TETRASODIUM1628858-03-6Pafolacianine injectionRefChem:58366Pafolacianine sodium (USAN)Pafolacianine sodium [USAN]Cytalux (TN)Pafolacianine tetrasodium [WHO-DD]
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Pafolacianine Sodium
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