2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid

C49H51N10O12S+ — CID 135978054

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 135978054) has the molecular formula C49H51N10O12S+ and a molecular weight of 1004.07 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 135978054
• Molecular Formula: C49H51N10O12S+
• Molecular Weight: 1004.07 g/mol
• Exact Mass: 1003.34
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: 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/C49H50N10O12S/c1-28-24-31(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/h3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H8-,50,51,52,53,54,56,57,58,60,61,62,63,64,65,67,68,69)/p+1
• InChIKey: QROXDLWRUIHURD-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 327.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.07
LogP ≤ 5	3.14
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 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid (CID 135978054) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid is 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 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is QROXDLWRUIHURD-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H50N10O12S/c1-28-24-31(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/h3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H8-,50,51,52,53,54,56,57,58,60,61,62,63,64,65,67,68,69)/p+1.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1004.07 g/mol, XLogP of 3.14, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 135978054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).