(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate

C19H27N5O5 — CID 86816248

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C)C1=O)n2CCC
InChIInChI=1S/C19H27N5O5/c1-4-6-9-24-15-14(16(25)21-19(24)28)23(8-5-2)13(20-15)11-29-18(27)12-7-10-22(3)17(12)26/h12H,4-11H2,1-3H3,(H,21,25,28)
InChIKeyMGIXAYYCJAIHTA-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.62
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 86816248) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID86816248
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C)C1=O)n2CCC
InChIInChI=1S/C19H27N5O5/c1-4-6-9-24-15-14(16(25)21-19(24)28)23(8-5-2)13(20-15)11-29-18(27)12-7-10-22(3)17(12)26/h12H,4-11H2,1-3H3,(H,21,25,28)
InChIKeyMGIXAYYCJAIHTA-UHFFFAOYSA-N
XLogP0.62
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
CID 60534751
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (4R)-3-benzoyl-1,3-thiazolidine-4-carboxylate
CID 55941932
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98301756
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4784355
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate (CID 86816248) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCN(C)C1=O)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is MGIXAYYCJAIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-4-6-9-24-15-14(16(25)21-19(24)28)23(8-5-2)13(20-15)11-29-18(27)12-7-10-22(3)17(12)26/h12H,4-11H2,1-3H3,(H,21,25,28).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 0.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 86816248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).