1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione

C18H20N4O3S — CID 1143398

IUPAC1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCC(=O)c3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H20N4O3S/c1-5-22-16(24)14-15(21(4)18(22)25)19-17(20(14)3)26-10-13(23)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3
InChIKeyDHARRGLWHUDEPO-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.74
Rot. Bonds5

About 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione

1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 1143398) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID1143398
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCC(=O)c3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H20N4O3S/c1-5-22-16(24)14-15(21(4)18(22)25)19-17(20(14)3)26-10-13(23)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3
InChIKeyDHARRGLWHUDEPO-UHFFFAOYSA-N
XLogP1.74
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione (CID 1143398) is 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione is CCn1c(=O)c2c(nc(SCC(=O)c3ccc(C)cc3)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is DHARRGLWHUDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-5-22-16(24)14-15(21(4)18(22)25)19-17(20(14)3)26-10-13(23)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione?
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 372.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 1143398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).