ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate

C20H27N8O4S+ — CID 78356655

IUPACethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1
InChIInChI=1S/C20H27N8O4S/c1-4-32-20(31)27-10-8-26(9-11-27)18-23-15-14(16(29)25(3)19(30)24(15)2)28(18)12-13-33-17-21-6-5-7-22-17/h5-7,14H,4,8-13H2,1-3H3/q+1
InChIKeyOKOFTESOYFPKSS-UHFFFAOYSA-N
MW475.56 g/mol
LogP0.02
Rot. Bonds5

About ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate

ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate (PubChem CID 78356655) has the molecular formula C20H27N8O4S+ and a molecular weight of 475.56 g/mol. Its IUPAC name is ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
PubChem CID78356655
Molecular FormulaC20H27N8O4S+
Molecular Weight475.56 g/mol
Exact Mass475.19
IUPAC Nameethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1
InChIInChI=1S/C20H27N8O4S/c1-4-32-20(31)27-10-8-26(9-11-27)18-23-15-14(16(29)25(3)19(30)24(15)2)28(18)12-13-33-17-21-6-5-7-22-17/h5-7,14H,4,8-13H2,1-3H3/q+1
InChIKeyOKOFTESOYFPKSS-UHFFFAOYSA-N
XLogP0.02
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78379256
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
ethyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
CID 103633734
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate (CID 78356655) is ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1.
What is the InChIKey of ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate?
The InChIKey is OKOFTESOYFPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N8O4S/c1-4-32-20(31)27-10-8-26(9-11-27)18-23-15-14(16(29)25(3)19(30)24(15)2)28(18)12-13-33-17-21-6-5-7-22-17/h5-7,14H,4,8-13H2,1-3H3/q+1.
What are the key properties of ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate?
ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 0.02, 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-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 78356655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).