8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one

C14H20N4OS — CID 22239977

IUPAC8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one
SMILESCSc1nc(=O)n(CC2CC2)c2nc(C(C)(C)C)[nH]c12
InChIInChI=1S/C14H20N4OS/c1-14(2,3)12-15-9-10(16-12)18(7-8-5-6-8)13(19)17-11(9)20-4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyMCCDTAWYVSCBTK-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.55
Rot. Bonds3

About 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one

8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one (PubChem CID 22239977) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one.

Molecular Properties

Compound Name8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one
PubChem CID22239977
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one
SMILESCSc1nc(=O)n(CC2CC2)c2nc(C(C)(C)C)[nH]c12
InChIInChI=1S/C14H20N4OS/c1-14(2,3)12-15-9-10(16-12)18(7-8-5-6-8)13(19)17-11(9)20-4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyMCCDTAWYVSCBTK-UHFFFAOYSA-N
XLogP2.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
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-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one?
The IUPAC name of 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one (CID 22239977) is 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one.
What is the SMILES notation for 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one?
The canonical SMILES for 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one is CSc1nc(=O)n(CC2CC2)c2nc(C(C)(C)C)[nH]c12.
What is the InChIKey of 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one?
The InChIKey is MCCDTAWYVSCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-14(2,3)12-15-9-10(16-12)18(7-8-5-6-8)13(19)17-11(9)20-4/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one?
8-tert-butyl-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one has a molecular weight of 292.41 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-3-(cyclopropylmethyl)-6-methylsulfanyl-7H-purin-2-one is sourced from PubChem (CID 22239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).