ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate

C17H26N7O5+ — CID 7007904

IUPACethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1
InChIInChI=1S/C17H25N7O5/c1-4-29-17(28)23-7-5-22(6-8-23)10-12-19-14-13(24(12)9-11(18)25)15(26)21(3)16(27)20(14)2/h4-10H2,1-3H3,(H2,18,25)/p+1
InChIKeyZBGBBNUCTQZYGT-UHFFFAOYSA-O
MW408.44 g/mol
LogP-3.22
Rot. Bonds5

About ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate (PubChem CID 7007904) has the molecular formula C17H26N7O5+ and a molecular weight of 408.44 g/mol. Its IUPAC name is ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate
PubChem CID7007904
Molecular FormulaC17H26N7O5+
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Nameethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1
InChIInChI=1S/C17H25N7O5/c1-4-29-17(28)23-7-5-22(6-8-23)10-12-19-14-13(24(12)9-11(18)25)15(26)21(3)16(27)20(14)2/h4-10H2,1-3H3,(H2,18,25)/p+1
InChIKeyZBGBBNUCTQZYGT-UHFFFAOYSA-O
XLogP-3.22
TPSA138.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 7007922
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 7008279
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
2-[1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,6-dioxopurin-7-yl]acetamide
CID 767630
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate (CID 7007904) is ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1.
What is the InChIKey of ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is ZBGBBNUCTQZYGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N7O5/c1-4-29-17(28)23-7-5-22(6-8-23)10-12-19-14-13(24(12)9-11(18)25)15(26)21(3)16(27)20(14)2/h4-10H2,1-3H3,(H2,18,25)/p+1.
What are the key properties of ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of -3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7007904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).