(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid

C60H66N9O11S2+ — CID 136644629

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid (PubChem CID 136644629) has the molecular formula C60H66N9O11S2+ and a molecular weight of 1171.30 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid
• PubChem CID: 136644629
• Molecular Formula: C60H66N9O11S2+
• Molecular Weight: 1171.30 g/mol
• Exact Mass: 1170.46
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(O[14c]3[14cH][14cH][14c]([14CH2][14C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)[14C](=O)O)[14cH][14cH]3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C60H65N9O11S2/c1-59(2)45-15-5-7-17-48(45)68(31-9-10-33-81(74,75)76)50(59)29-23-39-13-11-14-40(24-30-51-60(3,4)46-16-6-8-18-49(46)69(51)32-12-34-82(77,78)79)53(39)80-44-27-19-38(20-28-44)35-47(57(72)73)65-55(70)41-21-25-42(26-22-41)62-36-43-37-63-54-52(64-43)56(71)67-58(61)66-54/h5-8,15-30,37,47H,9-14,31-36H2,1-4H3,(H7-,61,62,63,65,66,67,70,71,72,73,74,75,76,77,78,79)/p+1/t47-/m0/s1/i19+2,20+2,27+2,28+2,35+2,38+2,44+2,47+2,57+2
• InChIKey: NBKWVVZLQXNWHW-VXCVWPHNSA-O
• XLogP: 8.34
• TPSA: 300.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1171.30
LogP ≤ 5	8.34
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-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid (CID 136644629) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid is CC1(C)C(/C=C/C2=C(O[14c]3[14cH][14cH][14c]([14CH2][14C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)[14C](=O)O)[14cH][14cH]3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid?

The InChIKey is NBKWVVZLQXNWHW-VXCVWPHNSA-O. The full InChI is InChI=1S/C60H65N9O11S2/c1-59(2)45-15-5-7-17-48(45)68(31-9-10-33-81(74,75)76)50(59)29-23-39-13-11-14-40(24-30-51-60(3,4)46-16-6-8-18-49(46)69(51)32-12-34-82(77,78)79)53(39)80-44-27-19-38(20-28-44)35-47(57(72)73)65-55(70)41-21-25-42(26-22-41)62-36-43-37-63-54-52(64-43)56(71)67-58(61)66-54/h5-8,15-30,37,47H,9-14,31-36H2,1-4H3,(H7-,61,62,63,65,66,67,70,71,72,73,74,75,76,77,78,79)/p+1/t47-/m0/s1/i19+2,20+2,27+2,28+2,35+2,38+2,44+2,47+2,57+2.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid has a molecular weight of 1171.30 g/mol, XLogP of 8.34, 22 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-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid is sourced from PubChem (CID 136644629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).