3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione

C15H22N4O3S — CID 700098

IUPAC3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
SMILESCC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C15H22N4O3S/c1-8(2)6-7-19-11-12(18(5)14(22)17-13(11)21)16-15(19)23-10(4)9(3)20/h8,10H,6-7H2,1-5H3,(H,17,21,22)/t10-/m0/s1
InChIKeyFBAWACMDJQOWIO-JTQLQIEISA-N
MW338.43 g/mol
LogP1.54
Rot. Bonds6

About 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione (PubChem CID 700098) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
PubChem CID700098
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
SMILESCC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C15H22N4O3S/c1-8(2)6-7-19-11-12(18(5)14(22)17-13(11)21)16-15(19)23-10(4)9(3)20/h8,10H,6-7H2,1-5H3,(H,17,21,22)/t10-/m0/s1
InChIKeyFBAWACMDJQOWIO-JTQLQIEISA-N
XLogP1.54
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione with MolForge

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Related Compounds

methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione (CID 700098) is 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione is CC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione?
The InChIKey is FBAWACMDJQOWIO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-8(2)6-7-19-11-12(18(5)14(22)17-13(11)21)16-15(19)23-10(4)9(3)20/h8,10H,6-7H2,1-5H3,(H,17,21,22)/t10-/m0/s1.
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione has a molecular weight of 338.43 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 700098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).