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

C9H12N4OS2 — CID 135397802

IUPAC2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one
SMILESCCSc1nc(SCC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C9H12N4OS2/c1-3-15-7-5-6(11-8(14)10-5)12-9(13-7)16-4-2/h3-4H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyDZHAGHMQNRUBMM-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.87
Rot. Bonds4

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

2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one (PubChem CID 135397802) has the molecular formula C9H12N4OS2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one
PubChem CID135397802
Molecular FormulaC9H12N4OS2
Molecular Weight256.36 g/mol
Exact Mass256.05
IUPAC Name2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one
SMILESCCSc1nc(SCC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C9H12N4OS2/c1-3-15-7-5-6(11-8(14)10-5)12-9(13-7)16-4-2/h3-4H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyDZHAGHMQNRUBMM-UHFFFAOYSA-N
XLogP1.87
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one (CID 135397802) is 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one is CCSc1nc(SCC)c2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one?
The InChIKey is DZHAGHMQNRUBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS2/c1-3-15-7-5-6(11-8(14)10-5)12-9(13-7)16-4-2/h3-4H2,1-2H3,(H2,10,11,12,13,14).
What are the key properties of 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one?
2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one has a molecular weight of 256.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(ethylsulfanyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 135397802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).