acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C21H23ClN8O6 — CID 139392161

About acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 139392161) has the molecular formula C21H23ClN8O6 and a molecular weight of 518.92 g/mol. Its IUPAC name is acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 139392161
• Molecular Formula: C21H23ClN8O6
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.14
• IUPAC Name: acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CC(=O)Cl.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
• InChI: InChI=1S/C19H20N8O5.C2H3ClO/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;1-2(3)4/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);1H3
• InChIKey: OKAVPMJJGQIWLX-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 236.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 139392161) is acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is CC(=O)Cl.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1.

What is the InChIKey of acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is OKAVPMJJGQIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O5.C2H3ClO/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;1-2(3)4/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);1H3.

What are the key properties of acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 518.92 g/mol, XLogP of 1.02, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 139392161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).