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

C19H18ClN7O6 — CID 136623160

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid (PubChem CID 136623160) has the molecular formula C19H18ClN7O6 and a molecular weight of 475.85 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
• PubChem CID: 136623160
• Molecular Formula: C19H18ClN7O6
• Molecular Weight: 475.85 g/mol
• Exact Mass: 475.10
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CC(Cl)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H18ClN7O6/c20-11(17(30)31)5-12(18(32)33)25-15(28)8-1-3-9(4-2-8)22-6-10-7-23-14-13(24-10)16(29)27-19(21)26-14/h1-4,7,11-12,22H,5-6H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)
• InChIKey: IESCMAXBEMYTDA-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 213.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.85
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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]-4-chloropentanedioic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid (CID 136623160) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid.

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

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CC(Cl)C(=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]-4-chloropentanedioic acid?

The InChIKey is IESCMAXBEMYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O6/c20-11(17(30)31)5-12(18(32)33)25-15(28)8-1-3-9(4-2-8)22-6-10-7-23-14-13(24-10)16(29)27-19(21)26-14/h1-4,7,11-12,22H,5-6H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29).

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid has a molecular weight of 475.85 g/mol, XLogP of 0.17, 9 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]-4-chloropentanedioic acid is sourced from PubChem (CID 136623160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).