(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C23H25N5O6 — CID 55404147

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CN3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C23H25N5O6/c1-3-4-11-27-20-19(21(31)25-23(27)33)26(2)16(24-20)13-34-22(32)15-7-5-14(6-8-15)12-28-17(29)9-10-18(28)30/h5-8H,3-4,9-13H2,1-2H3,(H,25,31,33)
InChIKeyLYMJWOXELHQXNU-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.23
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55404147) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55404147
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CN3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C23H25N5O6/c1-3-4-11-27-20-19(21(31)25-23(27)33)26(2)16(24-20)13-34-22(32)15-7-5-14(6-8-15)12-28-17(29)9-10-18(28)30/h5-8H,3-4,9-13H2,1-2H3,(H,25,31,33)
InChIKeyLYMJWOXELHQXNU-UHFFFAOYSA-N
XLogP1.23
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 55404147) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CN3C(=O)CCC3=O)cc1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is LYMJWOXELHQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-3-4-11-27-20-19(21(31)25-23(27)33)26(2)16(24-20)13-34-22(32)15-7-5-14(6-8-15)12-28-17(29)9-10-18(28)30/h5-8H,3-4,9-13H2,1-2H3,(H,25,31,33).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 467.48 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55404147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).