ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

C18H27N6O5+ — CID 74730845

IUPACethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CC(C)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C18H27N6O5/c1-5-29-18(28)23-8-6-22(7-9-23)11-13-19-15-14(24(13)10-12(2)25)16(26)21(4)17(27)20(15)3/h14H,5-11H2,1-4H3/q+1
InChIKeyGWLJSBUMFGCHPU-UHFFFAOYSA-N
MW407.45 g/mol
LogP-0.94
Rot. Bonds5

About ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74730845) has the molecular formula C18H27N6O5+ and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74730845
Molecular FormulaC18H27N6O5+
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Nameethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](CC(C)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C18H27N6O5/c1-5-29-18(28)23-8-6-22(7-9-23)11-13-19-15-14(24(13)10-12(2)25)16(26)21(4)17(27)20(15)3/h14H,5-11H2,1-4H3/q+1
InChIKeyGWLJSBUMFGCHPU-UHFFFAOYSA-N
XLogP-0.94
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74730845) is ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=[N+](CC(C)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is GWLJSBUMFGCHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N6O5/c1-5-29-18(28)23-8-6-22(7-9-23)11-13-19-15-14(24(13)10-12(2)25)16(26)21(4)17(27)20(15)3/h14H,5-11H2,1-4H3/q+1.
What are the key properties of ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of -0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74730845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).