2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide

C13H19N5O3S — CID 23818973

IUPAC2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(N)=O)nc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C13H19N5O3S/c1-7(2)4-5-18-11-9(10(20)16-12(21)17(11)3)15-13(18)22-6-8(14)19/h7H,4-6H2,1-3H3,(H2,14,19)(H,16,20,21)
InChIKeyNLHYYTODTKYETF-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.05
Rot. Bonds6

About 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide

2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 23818973) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID23818973
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(N)=O)nc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C13H19N5O3S/c1-7(2)4-5-18-11-9(10(20)16-12(21)17(11)3)15-13(18)22-6-8(14)19/h7H,4-6H2,1-3H3,(H2,14,19)(H,16,20,21)
InChIKeyNLHYYTODTKYETF-UHFFFAOYSA-N
XLogP0.05
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 23818973) is 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide is CC(C)CCn1c(SCC(N)=O)nc2c(=O)[nH]c(=O)n(C)c21.
What is the InChIKey of 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is NLHYYTODTKYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-7(2)4-5-18-11-9(10(20)16-12(21)17(11)3)15-13(18)22-6-8(14)19/h7H,4-6H2,1-3H3,(H2,14,19)(H,16,20,21).
What are the key properties of 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide?
2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 325.39 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-9-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 23818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).