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

C25H29N7O8 — CID 139570583

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

(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate (PubChem CID 139570583) has the molecular formula C25H29N7O8 and a molecular weight of 555.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
• PubChem CID: 139570583
• Molecular Formula: C25H29N7O8
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.21
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCCC(=O)ON4C(=O)CCC4=O)cc3)c2n1
• InChI: InChI=1S/C25H29N7O8/c1-38-11-12-39-24-29-22(26)21-23(30-24)31(25(37)28-21)14-16-7-5-15(6-8-16)13-27-17(33)3-2-4-20(36)40-32-18(34)9-10-19(32)35/h5-8H,2-4,9-14H2,1H3,(H,27,33)(H,28,37)(H2,26,29,30)
• InChIKey: ORMDRLRGGHUODK-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	0.17
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate (CID 139570583) is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate.

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

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

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

The InChIKey is ORMDRLRGGHUODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O8/c1-38-11-12-39-24-29-22(26)21-23(30-24)31(25(37)28-21)14-16-7-5-15(6-8-16)13-27-17(33)3-2-4-20(36)40-32-18(34)9-10-19(32)35/h5-8H,2-4,9-14H2,1H3,(H,27,33)(H,28,37)(H2,26,29,30).

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

(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate has a molecular weight of 555.55 g/mol, XLogP of 0.17, 13 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) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 139570583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).