4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C23H31N5O6 — CID 4845544

IUPAC4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)n2CCC
InChIInChI=1S/C23H31N5O6/c1-6-9-11-28-19-18(20(29)26-23(28)32)27(10-7-2)15(25-19)12-34-21(30)16-13(4)17(24-14(16)5)22(31)33-8-3/h24H,6-12H2,1-5H3,(H,26,29,32)
InChIKeyLSUGEHBKUXWAOJ-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.58
Rot. Bonds10

About 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 4845544) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID4845544
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)n2CCC
InChIInChI=1S/C23H31N5O6/c1-6-9-11-28-19-18(20(29)26-23(28)32)27(10-7-2)15(25-19)12-34-21(30)16-13(4)17(24-14(16)5)22(31)33-8-3/h24H,6-12H2,1-5H3,(H,26,29,32)
InChIKeyLSUGEHBKUXWAOJ-UHFFFAOYSA-N
XLogP2.58
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3000030
2-O-[[1-(difluoromethyl)imidazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16344160
4-O-[[1-(difluoromethyl)imidazol-2-yl]methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16344161
2-O-[[1-(difluoromethyl)imidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16233739
(3-Butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112491
(3-Butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55398855
ethyl 3,5-dimethyl-4-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-1H-pyrrole-2-carboxylate
CID 71703178
ethyl 1,3,5-trimethyl-4-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-1H-pyrrole-2-carboxylate
CID 71828792
ethyl 5-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3898076
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3965681
dimethyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 4784357
4-O-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16305818

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 4845544) is 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)n2CCC.
What is the InChIKey of 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is LSUGEHBKUXWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-6-9-11-28-19-18(20(29)26-23(28)32)27(10-7-2)15(25-19)12-34-21(30)16-13(4)17(24-14(16)5)22(31)33-8-3/h24H,6-12H2,1-5H3,(H,26,29,32).
What are the key properties of 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 4845544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).