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

C20H22N6O3S — CID 653305

IUPAC7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H22N6O3S/c1-4-5-11-26-15-16(24(2)20(28)25(3)18(15)27)21-19(26)30-12-14-22-23-17(29-14)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyHZHZNNBCEMHRNY-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.58
Rot. Bonds7

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

7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (PubChem CID 653305) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
PubChem CID653305
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H22N6O3S/c1-4-5-11-26-15-16(24(2)20(28)25(3)18(15)27)21-19(26)30-12-14-22-23-17(29-14)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyHZHZNNBCEMHRNY-UHFFFAOYSA-N
XLogP2.58
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (CID 653305) is 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is CCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The InChIKey is HZHZNNBCEMHRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-4-5-11-26-15-16(24(2)20(28)25(3)18(15)27)21-19(26)30-12-14-22-23-17(29-14)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione has a molecular weight of 426.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 653305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).