Pafolacianine
2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
Molecular Identity
Pafolacianine
2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
PubChem CID: 135565623
2D Structure
Properties
C61H67N9O17S4
Molecular Formula
1326.50
Molecular Weight
g/mol
1325.3538
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
441
TPSA
May have limited oral absorption
8
H-Bond Donors
22
H-Bond Acceptors
3330
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)CIsomeric 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)CSynonyms(18)
Pafolacianineotl-381628423-76-6F7BD3Z4X8LOTL38OTL0038OTL-00382-((E)-2-((3E)-2-(4-((2S)-2-((4-((2-amino-4-oxo-3H-pteridin-6-yl)methylamino)benzoyl)amino)-2-carboxyethyl)phenoxy)-3-((2E)-2-(3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene)ethylidene)cyclohexen-1-yl)ethenyl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonateRefChem:58365Fluorescent Imaging Ligand OTL38Pafolacianine [USAN]UNII-F7BD3Z4X8LWHO 11569OTL 38
Data from PubChem (NCBI)
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