4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)

C114H115F6N23O30S4 — CID 157426827

About 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)

4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide) (PubChem CID 157426827) has the molecular formula C114H115F6N23O30S4 and a molecular weight of 2529.56 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)
• PubChem CID: 157426827
• Molecular Formula: C114H115F6N23O30S4
• Molecular Weight: 2529.56 g/mol
• Exact Mass: 2527.70
• IUPAC Name: 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)
• SMILES: CN(C(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O.CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O.CN[C@@H](Cc1ccc(O)cc1)C(=O)O.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C62H69N9O11S2.C26H22F3N7O6.C16H11F3N6O4.C10H13NO3.2O3S/c1-61(2)47-17-6-8-19-49(47)70(33-10-12-35-83(76,77)78)52(61)31-25-41-15-14-16-42(26-32-53-62(3,4)48-18-7-9-20-50(48)71(53)34-11-13-36-84(79,80)81)55(41)82-46-29-21-40(22-30-46)37-51(59(74)75)69(5)58(73)43-23-27-44(28-24-43)64-38-45-39-65-56-54(66-45)57(72)68-60(63)67-56;1-35(18(23(40)41)10-13-2-8-17(37)9-3-13)22(39)14-4-6-16(7-5-14)36(24(42)26(27,28)29)12-15-11-31-20-19(32-15)21(38)34-25(30)33-20;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;2*1-4(2)3/h6-9,17-32,39,51H,10-16,33-38H2,1-5H3,(H6-,63,64,65,67,68,72,73,74,75,76,77,78,79,80,81);2-9,11,18,37H,10,12H2,1H3,(H,40,41)(H3,30,31,33,34,38);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);2-5,9,11-12H,6H2,1H3,(H,13,14);;/t51-;18-;;9-;;/m00.0../s1
• InChIKey: BQBBVTCFGLOMAT-GYNFSMBHSA-N
• XLogP: 10.28
• TPSA: 817.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2529.56
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

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-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)?

The IUPAC name of 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide) (CID 157426827) is 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide).

What is the SMILES notation for 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)?

The canonical SMILES for 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide) is CN(C(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O.CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O.CN[C@@H](Cc1ccc(O)cc1)C(=O)O.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)?

The InChIKey is BQBBVTCFGLOMAT-GYNFSMBHSA-N. The full InChI is InChI=1S/C62H69N9O11S2.C26H22F3N7O6.C16H11F3N6O4.C10H13NO3.2O3S/c1-61(2)47-17-6-8-19-49(47)70(33-10-12-35-83(76,77)78)52(61)31-25-41-15-14-16-42(26-32-53-62(3,4)48-18-7-9-20-50(48)71(53)34-11-13-36-84(79,80)81)55(41)82-46-29-21-40(22-30-46)37-51(59(74)75)69(5)58(73)43-23-27-44(28-24-43)64-38-45-39-65-56-54(66-45)57(72)68-60(63)67-56;1-35(18(23(40)41)10-13-2-8-17(37)9-3-13)22(39)14-4-6-16(7-5-14)36(24(42)26(27,28)29)12-15-11-31-20-19(32-15)21(38)34-25(30)33-20;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;1-11-9(10(13)14)6-7-2-4-8(12)5-3-7;2*1-4(2)3/h6-9,17-32,39,51H,10-16,33-38H2,1-5H3,(H6-,63,64,65,67,68,72,73,74,75,76,77,78,79,80,81);2-9,11,18,37H,10,12H2,1H3,(H,40,41)(H3,30,31,33,34,38);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);2-5,9,11-12H,6H2,1H3,(H,13,14);;/t51-;18-;;9-;;/m00.0../s1.

What are the key properties of 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide)?

4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide) has a molecular weight of 2529.56 g/mol, XLogP of 10.28, 39 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-methylamino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157426827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).