3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C50H51N12O10S+ — CID 135978052

About 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 135978052) has the molecular formula C50H51N12O10S+ and a molecular weight of 1012.10 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-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 135978052
• Molecular Formula: C50H51N12O10S+
• Molecular Weight: 1012.10 g/mol
• Exact Mass: 1011.36
• IUPAC Name: 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)C(Cc2cnc[nH]2)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C50H50N12O10S/c1-29-22-32(23-30(2)43(29)72-49(67)41-36-8-3-5-10-39(36)62(18-7-21-73(68,69)70)40-11-6-4-9-37(40)41)45(63)53-16-19-71-20-17-54-47(65)38(24-34-25-52-28-57-34)59-46(64)31-12-14-33(15-13-31)55-26-35-27-56-44-42(58-35)48(66)61-50(51)60-44/h3-6,8-15,22-23,25,27-28,38H,7,16-21,24,26H2,1-2H3,(H8-,51,52,53,54,55,56,57,59,60,61,63,64,65,66,68,69,70)/p+1
• InChIKey: LDUNIBTTYOARCM-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 319.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.10
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	8
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]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 135978052) is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

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-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1cc(C(=O)NCCOCCNC(=O)C(Cc2cnc[nH]2)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-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is LDUNIBTTYOARCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H50N12O10S/c1-29-22-32(23-30(2)43(29)72-49(67)41-36-8-3-5-10-39(36)62(18-7-21-73(68,69)70)40-11-6-4-9-37(40)41)45(63)53-16-19-71-20-17-54-47(65)38(24-34-25-52-28-57-34)59-46(64)31-12-14-33(15-13-31)55-26-35-27-56-44-42(58-35)48(66)61-50(51)60-44/h3-6,8-15,22-23,25,27-28,38H,7,16-21,24,26H2,1-2H3,(H8-,51,52,53,54,55,56,57,59,60,61,63,64,65,66,68,69,70)/p+1.

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-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 1012.10 g/mol, XLogP of 3.24, 21 rotatable bonds, 8 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]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135978052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).