2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one

C11H16N4OS2 — CID 135397809

IUPAC2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one
SMILESCCCSc1nc(SCCC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C11H16N4OS2/c1-3-5-17-9-7-8(13-10(16)12-7)14-11(15-9)18-6-4-2/h3-6H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyDKGCOIKCDIZXHC-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.65
Rot. Bonds6

About 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one

2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one (PubChem CID 135397809) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one
PubChem CID135397809
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one
SMILESCCCSc1nc(SCCC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C11H16N4OS2/c1-3-5-17-9-7-8(13-10(16)12-7)14-11(15-9)18-6-4-2/h3-6H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyDKGCOIKCDIZXHC-UHFFFAOYSA-N
XLogP2.65
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one (CID 135397809) is 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one is CCCSc1nc(SCCC)c2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one?
The InChIKey is DKGCOIKCDIZXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-3-5-17-9-7-8(13-10(16)12-7)14-11(15-9)18-6-4-2/h3-6H2,1-2H3,(H2,12,13,14,15,16).
What are the key properties of 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one?
2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one has a molecular weight of 284.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(propylsulfanyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 135397809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).