1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione

C18H24N4O4S — CID 45268854

IUPAC1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCCSCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O
InChIInChI=1S/C18H24N4O4S/c1-3-27-11-8-22-17(23)15-16(21(18(22)24)7-5-9-25-2)20-14(19-15)12-13-6-4-10-26-13/h4,6,10H,3,5,7-9,11-12H2,1-2H3,(H,19,20)
InChIKeyPRRRSYLQMFKSEU-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.86
Rot. Bonds10

About 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione

1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione (PubChem CID 45268854) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
PubChem CID45268854
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCCSCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O
InChIInChI=1S/C18H24N4O4S/c1-3-27-11-8-22-17(23)15-16(21(18(22)24)7-5-9-25-2)20-14(19-15)12-13-6-4-10-26-13/h4,6,10H,3,5,7-9,11-12H2,1-2H3,(H,19,20)
InChIKeyPRRRSYLQMFKSEU-UHFFFAOYSA-N
XLogP1.86
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione 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 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The IUPAC name of 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione (CID 45268854) is 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione is CCSCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The InChIKey is PRRRSYLQMFKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-3-27-11-8-22-17(23)15-16(21(18(22)24)7-5-9-25-2)20-14(19-15)12-13-6-4-10-26-13/h4,6,10H,3,5,7-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione has a molecular weight of 392.48 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-8-(furan-2-ylmethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 45268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).