4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium

C64H81N9O14S3WY — CID 159830622

About 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium

4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium (PubChem CID 159830622) has the molecular formula C64H81N9O14S3WY and a molecular weight of 1586.28 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium
• PubChem CID: 159830622
• Molecular Formula: C64H81N9O14S3WY
• Molecular Weight: 1586.28 g/mol
• Exact Mass: 1585.39
• IUPAC Name: 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium
• SMILES: C.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[14c]1[14cH][14cH][13c]([14CH2][14C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)[14C](=O)O)[14cH][14cH]1)N2CCCCS(=O)(=O)O.[H][H].[H][H].[H][H].[W].[Y]
• InChI: InChI=1S/C63H71N9O14S3.CH4.W.Y.3H2/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);1H4;;;3*1H/t50-;;;;;;/m0....../s1/i14+2,15+2,23+2,24+2,35+2,40+1,47+2,50+2,60+2
• InChIKey: RAAJFJLHRVPBCM-RAYUJLKSSA-N
• XLogP: 9.45
• TPSA: 357.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1586.28
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium?

The IUPAC name of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium (CID 159830622) is 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium is C.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[14c]1[14cH][14cH][13c]([14CH2][14C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)[14C](=O)O)[14cH][14cH]1)N2CCCCS(=O)(=O)O.[H][H].[H][H].[H][H].[W].[Y].

What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium?

The InChIKey is RAAJFJLHRVPBCM-RAYUJLKSSA-N. The full InChI is InChI=1S/C63H71N9O14S3.CH4.W.Y.3H2/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);1H4;;;3*1H/t50-;;;;;;/m0....../s1/i14+2,15+2,23+2,24+2,35+2,40+1,47+2,50+2,60+2;;;;;;.

What are the key properties of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium?

4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium has a molecular weight of 1586.28 g/mol, XLogP of 9.45, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-14C2)ethyl](413C,1,2,3,5,6-14C5)cyclohexa-1,3,5-trien-1-yl]oxy-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-1-yl]butane-1-sulfonate;methane;molecular hydrogen;tungsten;yttrium is sourced from PubChem (CID 159830622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).