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

C25H27N7O8 — CID 139570589

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

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate (PubChem CID 139570589) has the molecular formula C25H27N7O8 and a molecular weight of 553.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
• PubChem CID: 139570589
• Molecular Formula: C25H27N7O8
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.19
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
• SMILES: C=C(CC(=O)NCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C25H27N7O8/c1-14(23(36)40-32-18(34)7-8-19(32)35)11-17(33)27-12-15-3-5-16(6-4-15)13-31-22-20(28-25(31)37)21(26)29-24(30-22)39-10-9-38-2/h3-6H,1,7-13H2,2H3,(H,27,33)(H,28,37)(H2,26,29,30)
• InChIKey: NNYBNJVGBQHLKV-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate (CID 139570589) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate is C=C(CC(=O)NCc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)C(=O)ON1C(=O)CCC1=O.

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

The InChIKey is NNYBNJVGBQHLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O8/c1-14(23(36)40-32-18(34)7-8-19(32)35)11-17(33)27-12-15-3-5-16(6-4-15)13-31-22-20(28-25(31)37)21(26)29-24(30-22)39-10-9-38-2/h3-6H,1,7-13H2,2H3,(H,27,33)(H,28,37)(H2,26,29,30).

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

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate has a molecular weight of 553.53 g/mol, XLogP of -0.05, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 139570589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).