ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

C15H22N4O4S — CID 3178512

IUPACethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-5-7-8-19-11-12(17(3)15(22)18(4)13(11)21)16-14(19)24-9-10(20)23-6-2/h5-9H2,1-4H3
InChIKeyYEPZLMCSPABOBK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.89
Rot. Bonds7

About ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 3178512) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID3178512
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O4S/c1-5-7-8-19-11-12(17(3)15(22)18(4)13(11)21)16-14(19)24-9-10(20)23-6-2/h5-9H2,1-4H3
InChIKeyYEPZLMCSPABOBK-UHFFFAOYSA-N
XLogP0.89
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
ethyl 2-[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 41475982
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 3178512) is ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is CCCCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is YEPZLMCSPABOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-5-7-8-19-11-12(17(3)15(22)18(4)13(11)21)16-14(19)24-9-10(20)23-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 354.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 3178512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).