Pafolacianine

C₆₁H₆₈N₉O₁₇S₄+ — CID 135564972

About Pafolacianine

Pafolacianine (PubChem CID 135564972) has the molecular formula C₆₁H₆₈N₉O₁₇S₄+ and a molecular weight of 1327.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: Pafolacianine
• PubChem CID: 135564972
• Molecular Formula: C₆₁H₆₈N₉O₁₇S₄+
• Molecular Weight: 1327.53 g/mol
• Exact Mass: 1326.36
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t48-/m0/s1
• InChIKey: PDXNSXLPXJFETD-DYVQZXGMSA-O
• XLogP: 7.22
• TPSA: 408.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1327.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pafolacianine?

The IUPAC name of Pafolacianine (CID 135564972) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for Pafolacianine?

The canonical SMILES for Pafolacianine is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of Pafolacianine?

The InChIKey is PDXNSXLPXJFETD-DYVQZXGMSA-O. The full InChI is InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t48-/m0/s1.

What are the key properties of Pafolacianine?

Pafolacianine has a molecular weight of 1327.53 g/mol, XLogP of 7.22, 25 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Pafolacianine is sourced from PubChem (CID 135564972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135564972 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5497 — approved-drug record (CC BY-SA 4.0)

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