2-propylsulfinyl-7,9-dihydropurin-8-one

C8H10N4O2S — CID 140797963

IUPAC2-propylsulfinyl-7,9-dihydropurin-8-one
SMILESCCCS(=O)c1ncc2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C8H10N4O2S/c1-2-3-15(14)8-9-4-5-6(12-8)11-7(13)10-5/h4H,2-3H2,1H3,(H2,9,10,11,12,13)
InChIKeyIPBZWWNWSUAQKN-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.16
Rot. Bonds3

About 2-propylsulfinyl-7,9-dihydropurin-8-one

2-propylsulfinyl-7,9-dihydropurin-8-one (PubChem CID 140797963) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-propylsulfinyl-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-propylsulfinyl-7,9-dihydropurin-8-one
PubChem CID140797963
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name2-propylsulfinyl-7,9-dihydropurin-8-one
SMILESCCCS(=O)c1ncc2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C8H10N4O2S/c1-2-3-15(14)8-9-4-5-6(12-8)11-7(13)10-5/h4H,2-3H2,1H3,(H2,9,10,11,12,13)
InChIKeyIPBZWWNWSUAQKN-UHFFFAOYSA-N
XLogP0.16
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfinyl-7,9-dihydropurin-8-one?
The IUPAC name of 2-propylsulfinyl-7,9-dihydropurin-8-one (CID 140797963) is 2-propylsulfinyl-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-propylsulfinyl-7,9-dihydropurin-8-one?
The canonical SMILES for 2-propylsulfinyl-7,9-dihydropurin-8-one is CCCS(=O)c1ncc2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2-propylsulfinyl-7,9-dihydropurin-8-one?
The InChIKey is IPBZWWNWSUAQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-2-3-15(14)8-9-4-5-6(12-8)11-7(13)10-5/h4H,2-3H2,1H3,(H2,9,10,11,12,13).
What are the key properties of 2-propylsulfinyl-7,9-dihydropurin-8-one?
2-propylsulfinyl-7,9-dihydropurin-8-one has a molecular weight of 226.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfinyl-7,9-dihydropurin-8-one is sourced from PubChem (CID 140797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).