2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid

C25H27N7O8 — CID 137168440

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid (PubChem CID 137168440) has the molecular formula C25H27N7O8 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid
• PubChem CID: 137168440
• Molecular Formula: C25H27N7O8
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid
• SMILES: C=C(C)C(=O)OCCOC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C25H27N7O8/c1-13(2)24(38)40-10-9-39-18(33)8-7-17(23(36)37)30-21(34)14-3-5-15(6-4-14)27-11-16-12-28-20-19(29-16)22(35)32-25(26)31-20/h3-6,12,17,27H,1,7-11H2,2H3,(H,30,34)(H,36,37)(H3,26,28,31,32,35)
• InChIKey: XIEIDTWEGHBLJF-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 228.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid (CID 137168440) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-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-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid is C=C(C)C(=O)OCCOC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

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

The InChIKey is XIEIDTWEGHBLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O8/c1-13(2)24(38)40-10-9-39-18(33)8-7-17(23(36)37)30-21(34)14-3-5-15(6-4-14)27-11-16-12-28-20-19(29-16)22(35)32-25(26)31-20/h3-6,12,17,27H,1,7-11H2,2H3,(H,30,34)(H,36,37)(H3,26,28,31,32,35).

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid has a molecular weight of 553.53 g/mol, XLogP of 0.53, 13 rotatable bonds, 5 hydrogen bond donors, and 12 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-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 137168440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).