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

C22H22ClN7O7 — CID 135399073

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 135399073) has the molecular formula C22H22ClN7O7 and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135399073
• Molecular Formula: C22H22ClN7O7
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(CN(C(=O)CCCl)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C22H22ClN7O7/c23-8-7-15(31)30(10-12-9-25-18-17(26-12)20(35)29-22(24)28-18)13-3-1-11(2-4-13)19(34)27-14(21(36)37)5-6-16(32)33/h1-4,9,14H,5-8,10H2,(H,27,34)(H,32,33)(H,36,37)(H3,24,25,28,29,35)
• InChIKey: KXHXDEANXJEBOC-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 221.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
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)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid (CID 135399073) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(CN(C(=O)CCCl)c3ccc(C(=O)NC(CCC(=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)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid?

The InChIKey is KXHXDEANXJEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O7/c23-8-7-15(31)30(10-12-9-25-18-17(26-12)20(35)29-22(24)28-18)13-3-1-11(2-4-13)19(34)27-14(21(36)37)5-6-16(32)33/h1-4,9,14H,5-8,10H2,(H,27,34)(H,32,33)(H,36,37)(H3,24,25,28,29,35).

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 531.91 g/mol, XLogP of 0.51, 11 rotatable bonds, 5 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)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135399073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).