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

C47H48N10O11S — CID 135978029

About 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]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]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135978029) has the molecular formula C47H48N10O11S and a molecular weight of 961.03 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 135978029
• Molecular Formula: C47H48N10O11S
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.32
• IUPAC Name: 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)C(CO)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C47H48N10O11S/c1-27-22-30(23-28(2)40(27)68-46(63)38-33-8-3-5-10-36(33)57(18-7-21-69(64,65)66)37-11-6-4-9-34(37)38)42(59)49-16-19-67-20-17-50-44(61)35(26-58)54-43(60)29-12-14-31(15-13-29)51-24-32-25-52-41-39(53-32)45(62)56-47(48)55-41/h3-6,8-15,22-23,25,35,58H,7,16-21,24,26H2,1-2H3,(H7-,48,49,50,51,52,54,55,56,59,60,61,62,64,65,66)
• InChIKey: QZHQSAGJVYBRDF-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 313.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135978029) is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]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-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

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

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

The InChIKey is QZHQSAGJVYBRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N10O11S/c1-27-22-30(23-28(2)40(27)68-46(63)38-33-8-3-5-10-36(33)57(18-7-21-69(64,65)66)37-11-6-4-9-34(37)38)42(59)49-16-19-67-20-17-50-44(61)35(26-58)54-43(60)29-12-14-31(15-13-29)51-24-32-25-52-41-39(53-32)45(62)56-47(48)55-41/h3-6,8-15,22-23,25,35,58H,7,16-21,24,26H2,1-2H3,(H7-,48,49,50,51,52,54,55,56,59,60,61,62,64,65,66).

What are the key properties of 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]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]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 961.03 g/mol, XLogP of 1.93, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135978029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).