7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione

C18H18N6O3S — CID 648728

IUPAC7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N6O3S/c1-4-24-13-14(22(2)18(26)23(3)16(13)25)19-17(24)28-10-12-20-21-15(27-12)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyPQZVZMMCNVMPSH-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.80
Rot. Bonds5

About 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione

7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (PubChem CID 648728) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
PubChem CID648728
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N6O3S/c1-4-24-13-14(22(2)18(26)23(3)16(13)25)19-17(24)28-10-12-20-21-15(27-12)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyPQZVZMMCNVMPSH-UHFFFAOYSA-N
XLogP1.80
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]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 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (CID 648728) is 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is CCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The InChIKey is PQZVZMMCNVMPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-4-24-13-14(22(2)18(26)23(3)16(13)25)19-17(24)28-10-12-20-21-15(27-12)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione has a molecular weight of 398.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 648728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).