(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

C60H72N9O10S2+ — CID 160962046

About (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

(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 (PubChem CID 160962046) has the molecular formula C60H72N9O10S2+ and a molecular weight of 1143.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160962046
• Molecular Formula: C60H72N9O10S2+
• Molecular Weight: 1143.42 g/mol
• Exact Mass: 1142.48
• IUPAC Name: (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
• SMILES: CCCCC[N+]1=C(C=CC2=C(CC3C[C@@H](C(=O)O)N(C(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=S(=O)=O
• InChI: InChI=1S/C60H71N9O7S.O3S/c1-7-8-11-29-67-48-18-10-9-17-46(48)59(3,4)51(67)27-22-40-15-14-16-41(23-28-52-60(5,6)47-32-38(2)19-26-49(47)68(52)30-12-13-31-77(74,75)76)45(40)33-39-34-50(57(72)73)69(37-39)56(71)42-20-24-43(25-21-42)62-35-44-36-63-54-53(64-44)55(70)66-58(61)65-54;1-4(2)3/h9-10,17-28,32,36,39,50H,7-8,11-16,29-31,33-35,37H2,1-6H3,(H5-,61,62,63,65,66,70,71,72,73,74,75,76);/p+1/t39?,50-;/m0./s1
• InChIKey: SXDANPXAFLXUCA-SBSGTURUSA-O
• XLogP: 9.10
• TPSA: 279.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.42
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCC[N+]1=C(C=CC2=C(CC3C[C@@H](C(=O)O)N(C(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=S(=O)=O.

What is the InChIKey of (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?

The InChIKey is SXDANPXAFLXUCA-SBSGTURUSA-O. The full InChI is InChI=1S/C60H71N9O7S.O3S/c1-7-8-11-29-67-48-18-10-9-17-46(48)59(3,4)51(67)27-22-40-15-14-16-41(23-28-52-60(5,6)47-32-38(2)19-26-49(47)68(52)30-12-13-31-77(74,75)76)45(40)33-39-34-50(57(72)73)69(37-39)56(71)42-20-24-43(25-21-42)62-35-44-36-63-54-53(64-44)55(70)66-58(61)65-54;1-4(2)3/h9-10,17-28,32,36,39,50H,7-8,11-16,29-31,33-35,37H2,1-6H3,(H5-,61,62,63,65,66,70,71,72,73,74,75,76);/p+1/t39?,50-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 1143.42 g/mol, XLogP of 9.10, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160962046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).