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

C19H20N8O6 — CID 135823838

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

2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135823838) has the molecular formula C19H20N8O6 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135823838
• Molecular Formula: C19H20N8O6
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N(N)C(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H20N8O6/c20-19-25-15-14(16(30)26-19)24-11(8-23-15)7-22-10-3-1-9(2-4-10)17(31)27(21)12(18(32)33)5-6-13(28)29/h1-4,8,12,22H,5-7,21H2,(H,28,29)(H,32,33)(H3,20,23,25,26,30)
• InChIKey: BFCRFKTUGMYXQB-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 230.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135823838) is 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is BFCRFKTUGMYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O6/c20-19-25-15-14(16(30)26-19)24-11(8-23-15)7-22-10-3-1-9(2-4-10)17(31)27(21)12(18(32)33)5-6-13(28)29/h1-4,8,12,22H,5-7,21H2,(H,28,29)(H,32,33)(H3,20,23,25,26,30).

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

2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 456.42 g/mol, XLogP of -0.46, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135823838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).