(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid

C85H93F3N9O15S2+ — CID 161329088

About (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid

(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid (PubChem CID 161329088) has the molecular formula C85H93F3N9O15S2+ and a molecular weight of 1601.85 g/mol. Its IUPAC name is (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid
• PubChem CID: 161329088
• Molecular Formula: C85H93F3N9O15S2+
• Molecular Weight: 1601.85 g/mol
• Exact Mass: 1600.62
• IUPAC Name: (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid
• SMILES: CC(CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cc2ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)O
• InChI: InChI=1S/C85H92F3N9O15S2/c1-51(113(107,108)109)43-45-95-69-39-30-55-15-10-12-21-65(55)73(69)83(3,4)71(95)41-32-57-18-14-19-58(33-42-72-84(5,6)74-66-22-13-11-16-56(66)31-40-70(74)96(72)46-44-52(2)114(110,111)112)67(57)47-54-25-23-53(24-26-54)27-36-63(98)20-9-7-8-17-60(79(102)103)48-64(99)37-38-68(80(104)105)92-77(100)59-28-34-62(35-29-59)97(81(106)85(86,87)88)50-61-49-90-76-75(91-61)78(101)94-82(89)93-76/h10-13,15-16,21-26,28-35,39-42,49,51-52,60,68H,7-9,14,17-20,27,36-38,43-48,50H2,1-6H3,(H7-,89,90,92,93,94,100,101,102,103,104,105,107,108,109,110,111,112)/p+1/t51?,52?,60-,68+/m1/s1
• InChIKey: UAIINYPFAPDJLS-BJUVWLHKSA-O
• XLogP: 14.07
• TPSA: 370.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1601.85
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	7
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 (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid (CID 161329088) is (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid is CC(CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cc2ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)O.

What is the InChIKey of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid?

The InChIKey is UAIINYPFAPDJLS-BJUVWLHKSA-O. The full InChI is InChI=1S/C85H92F3N9O15S2/c1-51(113(107,108)109)43-45-95-69-39-30-55-15-10-12-21-65(55)73(69)83(3,4)71(95)41-32-57-18-14-19-58(33-42-72-84(5,6)74-66-22-13-11-16-56(66)31-40-70(74)96(72)46-44-52(2)114(110,111)112)67(57)47-54-25-23-53(24-26-54)27-36-63(98)20-9-7-8-17-60(79(102)103)48-64(99)37-38-68(80(104)105)92-77(100)59-28-34-62(35-29-59)97(81(106)85(86,87)88)50-61-49-90-76-75(91-61)78(101)94-82(89)93-76/h10-13,15-16,21-26,28-35,39-42,49,51-52,60,68H,7-9,14,17-20,27,36-38,43-48,50H2,1-6H3,(H7-,89,90,92,93,94,100,101,102,103,104,105,107,108,109,110,111,112)/p+1/t51?,52?,60-,68+/m1/s1.

What are the key properties of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid?

(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid has a molecular weight of 1601.85 g/mol, XLogP of 14.07, 34 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid is sourced from PubChem (CID 161329088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).