8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one

C13H20N4OS — CID 22239952

IUPAC8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C(C)(C)C)nc21
InChIInChI=1S/C13H20N4OS/c1-6-7-17-9-8(10(19-5)16-12(17)18)14-11(15-9)13(2,3)4/h6-7H2,1-5H3,(H,14,15)
InChIKeySOGDMNVYALPAER-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.55
Rot. Bonds3

About 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 22239952) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID22239952
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C(C)(C)C)nc21
InChIInChI=1S/C13H20N4OS/c1-6-7-17-9-8(10(19-5)16-12(17)18)14-11(15-9)13(2,3)4/h6-7H2,1-5H3,(H,14,15)
InChIKeySOGDMNVYALPAER-UHFFFAOYSA-N
XLogP2.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 22239952) is 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C(C)(C)C)nc21.
What is the InChIKey of 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is SOGDMNVYALPAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-6-7-17-9-8(10(19-5)16-12(17)18)14-11(15-9)13(2,3)4/h6-7H2,1-5H3,(H,14,15).
What are the key properties of 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 280.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 22239952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).