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

C50H54N10O10S — CID 135978031

About 3-[9-[4-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexanoylamino]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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135978031) has the molecular formula C50H54N10O10S and a molecular weight of 987.11 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexanoylamino]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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 135978031
• Molecular Formula: C50H54N10O10S
• Molecular Weight: 987.11 g/mol
• Exact Mass: 986.37
• IUPAC Name: 3-[9-[4-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: CCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NCCOCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)c(C)c1
• InChI: InChI=1S/C50H54N10O10S/c1-4-5-13-38(57-46(62)32-16-18-34(19-17-32)54-28-35-29-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-21-24-69-23-20-52-45(61)33-26-30(2)43(31(3)27-33)70-49(65)41-36-11-6-8-14-39(36)60(22-10-25-71(66,67)68)40-15-9-7-12-37(40)41/h6-9,11-12,14-19,26-27,29,38H,4-5,10,13,20-25,28H2,1-3H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68)
• InChIKey: RWOQQBAZNTWFBO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 293.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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]hexanoylamino]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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135978031) is 3-[9-[4-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexanoylamino]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]hexanoylamino]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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is CCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)NCCOCCNC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)c(C)c1.

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

The InChIKey is RWOQQBAZNTWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N10O10S/c1-4-5-13-38(57-46(62)32-16-18-34(19-17-32)54-28-35-29-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-21-24-69-23-20-52-45(61)33-26-30(2)43(31(3)27-33)70-49(65)41-36-11-6-8-14-39(36)60(22-10-25-71(66,67)68)40-15-9-7-12-37(40)41/h6-9,11-12,14-19,26-27,29,38H,4-5,10,13,20-25,28H2,1-3H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68).

What are the key properties of 3-[9-[4-[2-[2-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexanoylamino]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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 987.11 g/mol, XLogP of 4.12, 22 rotatable bonds, 6 hydrogen bond donors, and 15 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]hexanoylamino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135978031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).