(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)

C128H160N18O22S4W2Y2+2 — CID 162152770

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium) (PubChem CID 162152770) has the molecular formula C128H160N18O22S4W2Y2+2 and a molecular weight of 3002.41 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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium).

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)
• PubChem CID: 162152770
• Molecular Formula: C128H160N18O22S4W2Y2+2
• Molecular Weight: 3002.41 g/mol
• Exact Mass: 3000.86
• 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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(O[13c]3[13cH][13cH][13c]([13CH2][13C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)[13C](=O)O)[13cH][13cH]3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2cc(CS(=O)(=O)O)ccc21.CCCCC[N+]1=C(/C=C/C2=C(O[14c]3[14cH][14cH][13c]([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)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2cc(CS(=O)(=O)O)ccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[W].[W].[Y].[Y]
• InChI: InChI=1S/2C64H73N9O11S2.2W.2Y.6H2/c2*1-7-8-9-31-72-53-28-18-42(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;;;;;;;;;;/h2*15-30,34-35,38,51H,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);;;;;6*1H/p+2/t2*51-;;;;;;;;;;/m00........../s1/i16+2,17+2,25+2,26+2,36+2,41+1,48+2,51+2,61+2;16+1,17+1,25+1,26+1,36+1,41+1,48+1,51+1,61+1
• InChIKey: YZQGSGFVGDTFEN-OOQNSHIWSA-P
• XLogP: 21.36
• TPSA: 600.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3002.41
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)?

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium) (CID 162152770) 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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium).

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)?

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium) is CCCCC[N+]1=C(/C=C/C2=C(O[13c]3[13cH][13cH][13c]([13CH2][13C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)[13C](=O)O)[13cH][13cH]3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2cc(CS(=O)(=O)O)ccc21.CCCCC[N+]1=C(/C=C/C2=C(O[14c]3[14cH][14cH][13c]([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)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2cc(CS(=O)(=O)O)ccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[W].[W].[Y].[Y].

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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)?

The InChIKey is YZQGSGFVGDTFEN-OOQNSHIWSA-P. The full InChI is InChI=1S/2C64H73N9O11S2.2W.2Y.6H2/c2*1-7-8-9-31-72-53-28-18-42(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;;;;;;;;;;/h2*15-30,34-35,38,51H,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);;;;;6*1H/p+2/t2*51-;;;;;;;;;;/m00........../s1/i16+2,17+2,25+2,26+2,36+2,41+1,48+2,51+2,61+2;16+1,17+1,25+1,26+1,36+1,41+1,48+1,51+1,61+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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium) has a molecular weight of 3002.41 g/mol, XLogP of 21.36, 48 rotatable bonds, 14 hydrogen bond donors, and 28 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-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]oxy(1,2,3,4,5,6-13C6)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-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]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium) is sourced from PubChem (CID 162152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).