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

C53H53N10O11S+ — CID 135978048

About 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 135978048) has the molecular formula C53H53N10O11S+ and a molecular weight of 1038.13 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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 135978048
• Molecular Formula: C53H53N10O11S+
• Molecular Weight: 1038.13 g/mol
• Exact Mass: 1037.36
• IUPAC Name: 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C53H52N10O11S/c1-31-26-35(27-32(2)46(31)74-52(69)44-39-8-3-5-10-42(39)63(22-7-25-75(70,71)72)43-11-6-4-9-40(43)44)48(65)55-20-23-73-24-21-56-50(67)41(28-33-12-18-38(64)19-13-33)60-49(66)34-14-16-36(17-15-34)57-29-37-30-58-47-45(59-37)51(68)62-53(54)61-47/h3-6,8-19,26-27,30,41H,7,20-25,28-29H2,1-2H3,(H8-,54,55,56,57,58,60,61,62,64,65,66,67,68,70,71,72)/p+1
• InChIKey: NDLHLJOYTLKFLY-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 310.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.13
LogP ≤ 5	4.22
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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 135978048) is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-(4-hydroxyphenyl)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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1cc(C(=O)NCCOCCNC(=O)C(Cc2ccc(O)cc2)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is NDLHLJOYTLKFLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H52N10O11S/c1-31-26-35(27-32(2)46(31)74-52(69)44-39-8-3-5-10-42(39)63(22-7-25-75(70,71)72)43-11-6-4-9-40(43)44)48(65)55-20-23-73-24-21-56-50(67)41(28-33-12-18-38(64)19-13-33)60-49(66)34-14-16-36(17-15-34)57-29-37-30-58-47-45(59-37)51(68)62-53(54)61-47/h3-6,8-19,26-27,30,41H,7,20-25,28-29H2,1-2H3,(H8-,54,55,56,57,58,60,61,62,64,65,66,67,68,70,71,72)/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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 1038.13 g/mol, XLogP of 4.22, 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-(4-hydroxyphenyl)propanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).