2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid

C24H28N8O8 — CID 164577531

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid (PubChem CID 164577531) has the molecular formula C24H28N8O8 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
• PubChem CID: 164577531
• Molecular Formula: C24H28N8O8
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCOCCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C24H28N8O8/c25-24-31-20-19(22(37)32-24)29-15(12-28-20)11-27-14-3-1-13(2-4-14)21(36)30-16(23(38)39)5-6-17(33)26-8-10-40-9-7-18(34)35/h1-4,12,16,27H,5-11H2,(H,26,33)(H,30,36)(H,34,35)(H,38,39)(H3,25,28,31,32,37)
• InChIKey: JDVVJMLTHUZVES-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 251.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-carboxyethoxy)ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid (CID 164577531) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)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-carboxyethoxy)ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCOCCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid?

The InChIKey is JDVVJMLTHUZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O8/c25-24-31-20-19(22(37)32-24)29-15(12-28-20)11-27-14-3-1-13(2-4-14)21(36)30-16(23(38)39)5-6-17(33)26-8-10-40-9-7-18(34)35/h1-4,12,16,27H,5-11H2,(H,26,33)(H,30,36)(H,34,35)(H,38,39)(H3,25,28,31,32,37).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid has a molecular weight of 556.54 g/mol, XLogP of -0.52, 15 rotatable bonds, 7 hydrogen bond donors, and 11 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-carboxyethoxy)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164577531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).