3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C99H104N20O22S2 — CID 159736227

About 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 159736227) has the molecular formula C99H104N20O22S2 and a molecular weight of 1990.17 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 159736227
• Molecular Formula: C99H104N20O22S2
• Molecular Weight: 1990.17 g/mol
• Exact Mass: 1988.71
• IUPAC Name: 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)C(CC(C)C)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.Cc1cc(C(=O)NCCOCCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C50H54N10O10S.C49H50N10O12S/c1-29(2)24-38(57-46(62)32-14-16-34(17-15-32)54-27-35-28-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-19-22-69-21-18-52-45(61)33-25-30(3)43(31(4)26-33)70-49(65)41-36-10-5-7-12-39(36)60(20-9-23-71(66,67)68)40-13-8-6-11-37(40)41;1-28-24-31(25-29(2)42(28)71-48(66)40-34-8-3-5-10-37(34)59(20-7-23-72(67,68)69)38-11-6-4-9-35(38)40)44(61)52-19-22-70-21-18-51-39(60)17-16-36(47(64)65)56-45(62)30-12-14-32(15-13-30)53-26-33-27-54-43-41(55-33)46(63)58-49(50)57-43/h5-8,10-17,25-26,28-29,38H,9,18-24,27H2,1-4H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68);3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H8-,50,51,52,53,54,56,57,58,60,61,62,63,64,65,67,68,69)
• InChIKey: HJSGTXRNYZLLBL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 624.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.17
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 159736227) is 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)C(CC(C)C)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.Cc1cc(C(=O)NCCOCCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is HJSGTXRNYZLLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N10O10S.C49H50N10O12S/c1-29(2)24-38(57-46(62)32-14-16-34(17-15-32)54-27-35-28-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-19-22-69-21-18-52-45(61)33-25-30(3)43(31(4)26-33)70-49(65)41-36-10-5-7-12-39(36)60(20-9-23-71(66,67)68)40-13-8-6-11-37(40)41;1-28-24-31(25-29(2)42(28)71-48(66)40-34-8-3-5-10-37(34)59(20-7-23-72(67,68)69)38-11-6-4-9-35(38)40)44(61)52-19-22-70-21-18-51-39(60)17-16-36(47(64)65)56-45(62)30-12-14-32(15-13-30)53-26-33-27-54-43-41(55-33)46(63)58-49(50)57-43/h5-8,10-17,25-26,28-29,38H,9,18-24,27H2,1-4H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68);3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H8-,50,51,52,53,54,56,57,58,60,61,62,63,64,65,67,68,69).

What are the key properties of 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1990.17 g/mol, XLogP of 6.78, 43 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 159736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).