2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid

C₁₉H₂₁N₇O₆ — CID 158661370

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid (PubChem CID 158661370) has the molecular formula C₁₉H₂₁N₇O₆ and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
• PubChem CID: 158661370
• Molecular Formula: C₁₉H₂₁N₇O₆
• Molecular Weight: 443.42 g/mol
• Exact Mass: 443.16
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
• SMILES: CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=CO
• InChI: InChI=1S/C18H19N7O4.CH2O2/c1-2-12(17(28)29)23-15(26)9-3-5-10(6-4-9)20-7-11-8-21-14-13(22-11)16(27)25-18(19)24-14;2-1-3/h3-6,8,12,20H,2,7H2,1H3,(H,23,26)(H,28,29)(H3,19,21,24,25,27);1H,(H,2,3)
• InChIKey: GUFHPSJQHDBHPA-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 213.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]butanoic acid;formic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid (CID 158661370) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid is CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=CO.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid?

The InChIKey is GUFHPSJQHDBHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4.CH2O2/c1-2-12(17(28)29)23-15(26)9-3-5-10(6-4-9)20-7-11-8-21-14-13(22-11)16(27)25-18(19)24-14;2-1-3/h3-6,8,12,20H,2,7H2,1H3,(H,23,26)(H,28,29)(H3,19,21,24,25,27);1H,(H,2,3).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid has a molecular weight of 443.42 g/mol, XLogP of 0.20, 7 rotatable bonds, 6 hydrogen bond donors, and 9 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]butanoic acid;formic acid is sourced from PubChem (CID 158661370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158661370 — identifiers, structure, computed properties (public domain)

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