2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid

C25H25N7O8 — CID 137282251

About 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid

2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid (PubChem CID 137282251) has the molecular formula C25H25N7O8 and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
• PubChem CID: 137282251
• Molecular Formula: C25H25N7O8
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)CCC(CCC(=O)ON4C(=O)CCC4=O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C25H25N7O8/c26-25-30-22-21(23(37)31-25)29-16(12-28-22)11-27-15-5-1-13(2-6-15)17(33)7-3-14(24(38)39)4-10-20(36)40-32-18(34)8-9-19(32)35/h1-2,5-6,12,14,27H,3-4,7-11H2,(H,38,39)(H3,26,28,30,31,37)
• InChIKey: RCVNJVHWLMFLML-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 227.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid?

The IUPAC name of 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid (CID 137282251) is 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid?

The canonical SMILES for 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)CCC(CCC(=O)ON4C(=O)CCC4=O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid?

The InChIKey is RCVNJVHWLMFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O8/c26-25-30-22-21(23(37)31-25)29-16(12-28-22)11-27-15-5-1-13(2-6-15)17(33)7-3-14(24(38)39)4-10-20(36)40-32-18(34)8-9-19(32)35/h1-2,5-6,12,14,27H,3-4,7-11H2,(H,38,39)(H3,26,28,30,31,37).

What are the key properties of 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid?

2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid has a molecular weight of 551.52 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 137282251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).