4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium

C63H73N9O11S2WY — CID 167574015

About 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium

4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium (PubChem CID 167574015) has the molecular formula C63H73N9O11S2WY and a molecular weight of 1477.15 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium
• PubChem CID: 167574015
• Molecular Formula: C63H73N9O11S2WY
• Molecular Weight: 1477.15 g/mol
• Exact Mass: 1476.37
• IUPAC Name: 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium
• SMILES: C=[13CH]/[13C](=[13CH]\[13CH]=[13CH]\OC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccc(C)cc2C1(C)C)[13CH2][13C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)[13C](=O)O.[W].[Y]
• InChI: InChI=1S/C63H73N9O11S2.W.Y/c1-8-42(37-50(60(75)76)68-58(73)45-20-24-46(25-21-45)65-38-47-39-66-57-55(67-47)59(74)70-61(64)69-57)15-14-32-83-56-43(22-28-53-62(4,5)48-35-40(2)18-26-51(48)71(53)30-9-11-33-84(77,78)79)16-13-17-44(56)23-29-54-63(6,7)49-36-41(3)19-27-52(49)72(54)31-10-12-34-85(80,81)82;;/h8,14-15,18-29,32,35-36,39,50H,1,9-13,16-17,30-31,33-34,37-38H2,2-7H3,(H7-,64,65,66,68,69,70,73,74,75,76,77,78,79,80,81,82);;/b32-14+,42-15+;;/t50-;;/m0../s1/i8+1,14+1,15+1,32+1,37+1,42+1,50+1,60+1
• InChIKey: AJPDCUTUJBCQDQ-BBPLXPLJSA-N
• XLogP: 9.41
• TPSA: 303.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1477.15
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium?

The IUPAC name of 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium (CID 167574015) is 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium is C=[13CH]/[13C](=[13CH]\[13CH]=[13CH]\OC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)CCC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccc(C)cc2C1(C)C)[13CH2][13C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)[13C](=O)O.[W].[Y].

What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium?

The InChIKey is AJPDCUTUJBCQDQ-BBPLXPLJSA-N. The full InChI is InChI=1S/C63H73N9O11S2.W.Y/c1-8-42(37-50(60(75)76)68-58(73)45-20-24-46(25-21-45)65-38-47-39-66-57-55(67-47)59(74)70-61(64)69-57)15-14-32-83-56-43(22-28-53-62(4,5)48-35-40(2)18-26-51(48)71(53)30-9-11-33-84(77,78)79)16-13-17-44(56)23-29-54-63(6,7)49-36-41(3)19-27-52(49)72(54)31-10-12-34-85(80,81)82;;/h8,14-15,18-29,32,35-36,39,50H,1,9-13,16-17,30-31,33-34,37-38H2,2-7H3,(H7-,64,65,66,68,69,70,73,74,75,76,77,78,79,80,81,82);;/b32-14+,42-15+;;/t50-;;/m0../s1/i8+1,14+1,15+1,32+1,37+1,42+1,50+1,60+1;;.

What are the key properties of 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium?

4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium has a molecular weight of 1477.15 g/mol, XLogP of 9.41, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-2-[(1E,3Z)-4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-hydroxycarbonyl(1,2-13C2)ethyl](1,2,3,4,5-13C5)hexa-1,3,5-trienoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3,5-trimethylindol-1-ium-1-yl]butane-1-sulfonate;tungsten;yttrium is sourced from PubChem (CID 167574015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).