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

C19H16N4OS2 — CID 135397847

IUPAC2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2nc(SCc3ccccc3)nc(SCc3ccccc3)c2[nH]1
InChIInChI=1S/C19H16N4OS2/c24-18-20-15-16(21-18)22-19(26-12-14-9-5-2-6-10-14)23-17(15)25-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,20,21,22,23,24)
InChIKeyXQHVEOYOXQXAEA-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.23
Rot. Bonds6

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

2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one (PubChem CID 135397847) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one
PubChem CID135397847
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2nc(SCc3ccccc3)nc(SCc3ccccc3)c2[nH]1
InChIInChI=1S/C19H16N4OS2/c24-18-20-15-16(21-18)22-19(26-12-14-9-5-2-6-10-14)23-17(15)25-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,20,21,22,23,24)
InChIKeyXQHVEOYOXQXAEA-UHFFFAOYSA-N
XLogP4.23
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one (CID 135397847) is 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one is O=c1[nH]c2nc(SCc3ccccc3)nc(SCc3ccccc3)c2[nH]1.
What is the InChIKey of 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one?
The InChIKey is XQHVEOYOXQXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c24-18-20-15-16(21-18)22-19(26-12-14-9-5-2-6-10-14)23-17(15)25-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,20,21,22,23,24).
What are the key properties of 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one?
2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one has a molecular weight of 380.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(benzylsulfanyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 135397847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).