(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate

C20H18N8O6 — CID 136955077

About (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate (PubChem CID 136955077) has the molecular formula C20H18N8O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate
• PubChem CID: 136955077
• Molecular Formula: C20H18N8O6
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.13
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NCC(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C20H18N8O6/c21-20-26-17-16(19(33)27-20)25-12(8-23-17)7-22-11-3-1-10(2-4-11)18(32)24-9-15(31)34-28-13(29)5-6-14(28)30/h1-4,8,22H,5-7,9H2,(H,24,32)(H3,21,23,26,27,33)
• InChIKey: JYWPAIJYVAICPF-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 202.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate (CID 136955077) is (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate is Nc1nc2ncc(CNc3ccc(C(=O)NCC(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate?

The InChIKey is JYWPAIJYVAICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O6/c21-20-26-17-16(19(33)27-20)25-12(8-23-17)7-22-11-3-1-10(2-4-11)18(32)24-9-15(31)34-28-13(29)5-6-14(28)30/h1-4,8,22H,5-7,9H2,(H,24,32)(H3,21,23,26,27,33).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate has a molecular weight of 466.41 g/mol, XLogP of -0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]acetate is sourced from PubChem (CID 136955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).