2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide

C12H19N5O3S — CID 73453236

IUPAC2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
SMILESCC(C)CN1C(SCC(N)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H19N5O3S/c1-6(2)4-17-8-9(14-12(17)21-5-7(13)18)16(3)11(20)15-10(8)19/h6,8-9H,4-5H2,1-3H3,(H2,13,18)(H,15,19,20)
InChIKeyKOUXZJDJLGEQCS-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.59
Rot. Bonds4

About 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide

2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide (PubChem CID 73453236) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
PubChem CID73453236
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
SMILESCC(C)CN1C(SCC(N)=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H19N5O3S/c1-6(2)4-17-8-9(14-12(17)21-5-7(13)18)16(3)11(20)15-10(8)19/h6,8-9H,4-5H2,1-3H3,(H2,13,18)(H,15,19,20)
InChIKeyKOUXZJDJLGEQCS-UHFFFAOYSA-N
XLogP-0.59
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide (CID 73453236) is 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide is CC(C)CN1C(SCC(N)=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide?
The InChIKey is KOUXZJDJLGEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-6(2)4-17-8-9(14-12(17)21-5-7(13)18)16(3)11(20)15-10(8)19/h6,8-9H,4-5H2,1-3H3,(H2,13,18)(H,15,19,20).
What are the key properties of 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide?
2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide has a molecular weight of 313.38 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 73453236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).