2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C59H73N10O16S4+ — CID 137120302

IUPAC2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2NCCCCC(C=O)(CO)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C59H72N10O16S4/c1-57(2)45-32-43(88(80,81)82)20-22-47(45)68(28-7-9-30-86(74,75)76)49(57)24-16-38-12-11-13-39(17-25-50-58(3,4)46-33-44(89(83,84)85)21-23-48(46)69(50)29-8-10-31-87(77,78)79)51(38)61-27-6-5-26-59(36-70,37-71)67-54(72)40-14-18-41(19-15-40)62-34-42-35-63-53-52(64-42)55(73)66-56(60)65-53/h14-25,32-33,35-36,71H,5-13,26-31,34,37H2,1-4H3,(H9,60,62,63,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyMEPXPWFZSGMWRI-UHFFFAOYSA-O
MW1306.55 g/mol
LogP5.84
Rot. Bonds28

About 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 137120302) has the molecular formula C59H73N10O16S4+ and a molecular weight of 1306.55 g/mol. Its IUPAC name is 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID137120302
Molecular FormulaC59H73N10O16S4+
Molecular Weight1306.55 g/mol
Exact Mass1305.41
IUPAC Name2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2NCCCCC(C=O)(CO)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C59H72N10O16S4/c1-57(2)45-32-43(88(80,81)82)20-22-47(45)68(28-7-9-30-86(74,75)76)49(57)24-16-38-12-11-13-39(17-25-50-58(3,4)46-33-44(89(83,84)85)21-23-48(46)69(50)29-8-10-31-87(77,78)79)51(38)61-27-6-5-26-59(36-70,37-71)67-54(72)40-14-18-41(19-15-40)62-34-42-35-63-53-52(64-42)55(73)66-56(60)65-53/h14-25,32-33,35-36,71H,5-13,26-31,34,37H2,1-4H3,(H9,60,62,63,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyMEPXPWFZSGMWRI-UHFFFAOYSA-O
XLogP5.84
TPSA411.74 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.55
LogP ≤ 55.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[[4-[2-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
CID 137117533
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
CID 171904553
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]octanoic acid
CID 157188299
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-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(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
CID 159274349
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 136644734
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
4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-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
CID 159891619
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
CID 161237438
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-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]oxyphenyl]propanoic acid
CID 160980197
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid
CID 136644629
(2S)-1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-4-[[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]pyrrolidine-2-carboxylic acid;sulfur trioxide
CID 160962046
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The IUPAC name of 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 137120302) is 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2NCCCCC(C=O)(CO)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is MEPXPWFZSGMWRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H72N10O16S4/c1-57(2)45-32-43(88(80,81)82)20-22-47(45)68(28-7-9-30-86(74,75)76)49(57)24-16-38-12-11-13-39(17-25-50-58(3,4)46-33-44(89(83,84)85)21-23-48(46)69(50)29-8-10-31-87(77,78)79)51(38)61-27-6-5-26-59(36-70,37-71)67-54(72)40-14-18-41(19-15-40)62-34-42-35-63-53-52(64-42)55(73)66-56(60)65-53/h14-25,32-33,35-36,71H,5-13,26-31,34,37H2,1-4H3,(H9,60,62,63,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1.
What are the key properties of 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1306.55 g/mol, XLogP of 5.84, 28 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyl-6-hydroxyhexyl]amino]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 137120302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).