8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C13H20N4OS — CID 18387953

IUPAC8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(CC(C)C)nc21
InChIInChI=1S/C13H20N4OS/c1-5-6-17-11-10(12(19-4)16-13(17)18)14-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyIXOPAAJFQMCHFG-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.45
Rot. Bonds5

About 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 18387953) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID18387953
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(CC(C)C)nc21
InChIInChI=1S/C13H20N4OS/c1-5-6-17-11-10(12(19-4)16-13(17)18)14-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyIXOPAAJFQMCHFG-UHFFFAOYSA-N
XLogP2.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 18387953) is 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(CC(C)C)nc21.
What is the InChIKey of 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is IXOPAAJFQMCHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-5-6-17-11-10(12(19-4)16-13(17)18)14-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 280.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 18387953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).