ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C15H24N4O4S — CID 78218241

IUPACethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C
InChIInChI=1S/C15H24N4O4S/c1-5-23-10(20)8-24-15-16-12-11(19(15)7-6-9(2)3)13(21)17-14(22)18(12)4/h9,11-12H,5-8H2,1-4H3,(H,17,21,22)
InChIKeyWKFPNHRCWPACAX-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.88
Rot. Bonds6

About ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 78218241) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
PubChem CID78218241
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Nameethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C
InChIInChI=1S/C15H24N4O4S/c1-5-23-10(20)8-24-15-16-12-11(19(15)7-6-9(2)3)13(21)17-14(22)18(12)4/h9,11-12H,5-8H2,1-4H3,(H,17,21,22)
InChIKeyWKFPNHRCWPACAX-UHFFFAOYSA-N
XLogP0.88
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 78218241) is ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is CCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C.
What is the InChIKey of ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The InChIKey is WKFPNHRCWPACAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-5-23-10(20)8-24-15-16-12-11(19(15)7-6-9(2)3)13(21)17-14(22)18(12)4/h9,11-12H,5-8H2,1-4H3,(H,17,21,22).
What are the key properties of ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 356.45 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 78218241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).