(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)

C128H147N19O28S6+2 — CID 163771432

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide) (PubChem CID 163771432) has the molecular formula C128H147N19O28S6+2 and a molecular weight of 2592.09 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)
• PubChem CID: 163771432
• Molecular Formula: C128H147N19O28S6+2
• Molecular Weight: 2592.09 g/mol
• Exact Mass: 2589.90
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)
• SMILES: CCCCCN1C(=CC=C2OCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CCNC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)cc2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(C=CC2=C(c3ccc(C(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C68H78N10O9S.C60H67N9O7S.4O3S/c1-6-7-12-39-77-55-22-10-8-20-52(55)67(2,3)57(77)36-30-44-17-15-18-45(31-37-58-68(4,5)53-21-9-11-23-56(53)78(58)40-13-14-41-88(85,86)87)59(44)46-24-26-47(27-25-46)62(80)70-38-16-19-51(79)34-35-54(65(83)84)74-63(81)48-28-32-49(33-29-48)71-42-50-43-72-61-60(73-50)64(82)76-66(69)75-61;1-6-7-12-34-68-48-17-10-9-16-47(48)60(4,5)52(68)30-28-50-54(41(32-36-75-50)23-29-51-59(2,3)46-15-8-11-18-49(46)69(51)35-13-14-37-77(72,73)74)76-45-26-19-40(20-27-45)31-33-62-56(70)42-21-24-43(25-22-42)63-38-44-39-64-55-53(65-44)57(71)67-58(61)66-55;4*1-4(2)3/h8-11,20-33,36-37,43,54H,6-7,12-19,34-35,38-42H2,1-5H3,(H7-,69,70,71,72,74,75,76,80,81,82,83,84,85,86,87);8-11,15-30,39H,6-7,12-14,31-38H2,1-5H3,(H5-,61,62,63,64,66,67,70,71,72,73,74);;;;/p+2/t54-;;;;;/m0...../s1
• InChIKey: MGUMBLPIZVKJIH-CHUNEDNWSA-P
• XLogP: 16.66
• TPSA: 705.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 48
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.09
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

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]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide) (CID 163771432) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide).

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide) is CCCCCN1C(=CC=C2OCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CCNC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)cc2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(C=CC2=C(c3ccc(C(=O)NCCCC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)?

The InChIKey is MGUMBLPIZVKJIH-CHUNEDNWSA-P. The full InChI is InChI=1S/C68H78N10O9S.C60H67N9O7S.4O3S/c1-6-7-12-39-77-55-22-10-8-20-52(55)67(2,3)57(77)36-30-44-17-15-18-45(31-37-58-68(4,5)53-21-9-11-23-56(53)78(58)40-13-14-41-88(85,86)87)59(44)46-24-26-47(27-25-46)62(80)70-38-16-19-51(79)34-35-54(65(83)84)74-63(81)48-28-32-49(33-29-48)71-42-50-43-72-61-60(73-50)64(82)76-66(69)75-61;1-6-7-12-34-68-48-17-10-9-16-47(48)60(4,5)52(68)30-28-50-54(41(32-36-75-50)23-29-51-59(2,3)46-15-8-11-18-49(46)69(51)35-13-14-37-77(72,73)74)76-45-26-19-40(20-27-45)31-33-62-56(70)42-21-24-43(25-22-42)63-38-44-39-64-55-53(65-44)57(71)67-58(61)66-55;4*1-4(2)3/h8-11,20-33,36-37,43,54H,6-7,12-19,34-35,38-42H2,1-5H3,(H7-,69,70,71,72,74,75,76,80,81,82,83,84,85,86,87);8-11,15-30,39H,6-7,12-14,31-38H2,1-5H3,(H5-,61,62,63,64,66,67,70,71,72,73,74);;;;/p+2/t54-;;;;;/m0...../s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide) has a molecular weight of 2592.09 g/mol, XLogP of 16.66, 48 rotatable bonds, 12 hydrogen bond donors, and 37 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]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide) is sourced from PubChem (CID 163771432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).