(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid

C63H72N9O14S3+ — CID 159274349

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid (PubChem CID 159274349) has the molecular formula C63H72N9O14S3+ and a molecular weight of 1283.46 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-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
• PubChem CID: 159274349
• Molecular Formula: C63H72N9O14S3+
• Molecular Weight: 1283.46 g/mol
• Exact Mass: 1282.46
• 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-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccc(CS(=O)(=O)O)cc4C3(C)C)=C1O[13c]1c[13cH][13c]([13CH2][13C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)[13C](=O)O)[13cH][13cH]1)N2CCCCS(=O)(=O)O
• InChI: InChI=1S/C63H71N9O14S3/c1-39-13-25-51-48(33-39)62(2,3)53(71(51)29-6-8-31-87(77,78)79)27-19-42-11-10-12-43(20-28-54-63(4,5)49-34-41(38-89(83,84)85)16-26-52(49)72(54)30-7-9-32-88(80,81)82)56(42)86-47-23-14-40(15-24-47)35-50(60(75)76)68-58(73)44-17-21-45(22-18-44)65-36-46-37-66-57-55(67-46)59(74)70-61(64)69-57/h13-28,33-34,37,50H,6-12,29-32,35-36,38H2,1-5H3,(H8-,64,65,66,68,69,70,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1/t50-/m0/s1/i14+1,15+1,23+1,35+1,40+1,47+1,50+1,60+1
• InChIKey: CDZMGGMLBQKFMU-PIJHIJFLSA-O
• XLogP: 8.42
• TPSA: 354.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.46
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid (CID 159274349) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)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)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccc(CS(=O)(=O)O)cc4C3(C)C)=C1O[13c]1c[13cH][13c]([13CH2][13C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)[13C](=O)O)[13cH][13cH]1)N2CCCCS(=O)(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid?

The InChIKey is CDZMGGMLBQKFMU-PIJHIJFLSA-O. The full InChI is InChI=1S/C63H71N9O14S3/c1-39-13-25-51-48(33-39)62(2,3)53(71(51)29-6-8-31-87(77,78)79)27-19-42-11-10-12-43(20-28-54-63(4,5)49-34-41(38-89(83,84)85)16-26-52(49)72(54)30-7-9-32-88(80,81)82)56(42)86-47-23-14-40(15-24-47)35-50(60(75)76)68-58(73)44-17-21-45(22-18-44)65-36-46-37-66-57-55(67-46)59(74)70-61(64)69-57/h13-28,33-34,37,50H,6-12,29-32,35-36,38H2,1-5H3,(H8-,64,65,66,68,69,70,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1/t50-/m0/s1/i14+1,15+1,23+1,35+1,40+1,47+1,50+1,60+1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid has a molecular weight of 1283.46 g/mol, XLogP of 8.42, 25 rotatable bonds, 8 hydrogen bond donors, and 16 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)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid is sourced from PubChem (CID 159274349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).