(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate

C25H28N6O8 — CID 157050086

About (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate (PubChem CID 157050086) has the molecular formula C25H28N6O8 and a molecular weight of 540.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
• PubChem CID: 157050086
• Molecular Formula: C25H28N6O8
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)c2n1
• InChI: InChI=1S/C25H28N6O8/c1-37-12-13-38-24-28-22(26)21-23(29-24)30(25(36)27-21)14-16-4-2-15(3-5-16)6-7-17(32)8-11-20(35)39-31-18(33)9-10-19(31)34/h2-5H,6-14H2,1H3,(H,27,36)(H2,26,28,29)
• InChIKey: WLFCRNCXKXHIJW-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 188.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate (CID 157050086) is (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)c2n1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate?

The InChIKey is WLFCRNCXKXHIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O8/c1-37-12-13-38-24-28-22(26)21-23(29-24)30(25(36)27-21)14-16-4-2-15(3-5-16)6-7-17(32)8-11-20(35)39-31-18(33)9-10-19(31)34/h2-5H,6-14H2,1H3,(H,27,36)(H2,26,28,29).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate has a molecular weight of 540.53 g/mol, XLogP of 0.66, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate is sourced from PubChem (CID 157050086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).