(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

C64H74N9O11S2+ — CID 160980197

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (PubChem CID 160980197) has the molecular formula C64H74N9O11S2+ and a molecular weight of 1213.51 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
• PubChem CID: 160980197
• Molecular Formula: C64H74N9O11S2+
• Molecular Weight: 1213.51 g/mol
• Exact Mass: 1212.52
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
• SMILES: [2H]c1c([2H])c(OC2=C(/C=C/C3=[N+](CCCCC)c4ccc(CS(=O)(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc(C)cc3C2(C)C)c([2H])c([2H])c1C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C64H73N9O11S2/c1-7-8-9-31-72-53-28-18-42(39-86(81,82)83)35-50(53)64(5,6)55(72)30-22-44-14-12-13-43(21-29-54-63(3,4)49-34-40(2)15-27-52(49)73(54)32-10-11-33-85(78,79)80)57(44)84-48-25-16-41(17-26-48)36-51(61(76)77)69-59(74)45-19-23-46(24-20-45)66-37-47-38-67-58-56(68-47)60(75)71-62(65)70-58/h15-30,34-35,38,51H,7-14,31-33,36-37,39H2,1-6H3,(H7-,65,66,67,69,70,71,74,75,76,77,78,79,80,81,82,83)/p+1/t51-/m0/s1/i16D,17D,25D,26D
• InChIKey: VMWSBDZGDJEJGF-IHUYPIQASA-O
• XLogP: 9.95
• TPSA: 300.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.51
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (CID 160980197) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is [2H]c1c([2H])c(OC2=C(/C=C/C3=[N+](CCCCC)c4ccc(CS(=O)(=O)O)cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc(C)cc3C2(C)C)c([2H])c([2H])c1C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The InChIKey is VMWSBDZGDJEJGF-IHUYPIQASA-O. The full InChI is InChI=1S/C64H73N9O11S2/c1-7-8-9-31-72-53-28-18-42(39-86(81,82)83)35-50(53)64(5,6)55(72)30-22-44-14-12-13-43(21-29-54-63(3,4)49-34-40(2)15-27-52(49)73(54)32-10-11-33-85(78,79)80)57(44)84-48-25-16-41(17-26-48)36-51(61(76)77)69-59(74)45-19-23-46(24-20-45)66-37-47-38-67-58-56(68-47)60(75)71-62(65)70-58/h15-30,34-35,38,51H,7-14,31-33,36-37,39H2,1-6H3,(H7-,65,66,67,69,70,71,74,75,76,77,78,79,80,81,82,83)/p+1/t51-/m0/s1/i16D,17D,25D,26D.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid has a molecular weight of 1213.51 g/mol, XLogP of 9.95, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 160980197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).