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

C14H22N4O4S — CID 78203642

IUPAC3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
SMILESCC(C)CCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H22N4O4S/c1-8(2)4-6-18-10-11(17(3)13(22)16-12(10)21)15-14(18)23-7-5-9(19)20/h8,10-11H,4-7H2,1-3H3,(H,19,20)(H,16,21,22)
InChIKeyLEUYCWGWWBWQTC-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.79
Rot. Bonds6

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

3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid (PubChem CID 78203642) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
PubChem CID78203642
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
SMILESCC(C)CCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H22N4O4S/c1-8(2)4-6-18-10-11(17(3)13(22)16-12(10)21)15-14(18)23-7-5-9(19)20/h8,10-11H,4-7H2,1-3H3,(H,19,20)(H,16,21,22)
InChIKeyLEUYCWGWWBWQTC-UHFFFAOYSA-N
XLogP0.79
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
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
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid (CID 78203642) is 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid is CC(C)CCN1C(SCCC(=O)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid?
The InChIKey is LEUYCWGWWBWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-8(2)4-6-18-10-11(17(3)13(22)16-12(10)21)15-14(18)23-7-5-9(19)20/h8,10-11H,4-7H2,1-3H3,(H,19,20)(H,16,21,22).
What are the key properties of 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid?
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 78203642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).