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

C13H20N4OS2 — CID 135397816

IUPAC2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one
SMILESCC(C)CSc1nc(SCC(C)C)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C13H20N4OS2/c1-7(2)5-19-11-9-10(15-12(18)14-9)16-13(17-11)20-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBYCWKNOHWZDZCM-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.14
Rot. Bonds6

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

2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one (PubChem CID 135397816) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one
PubChem CID135397816
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one
SMILESCC(C)CSc1nc(SCC(C)C)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C13H20N4OS2/c1-7(2)5-19-11-9-10(15-12(18)14-9)16-13(17-11)20-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBYCWKNOHWZDZCM-UHFFFAOYSA-N
XLogP3.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one (CID 135397816) is 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one is CC(C)CSc1nc(SCC(C)C)c2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one?
The InChIKey is BYCWKNOHWZDZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-7(2)5-19-11-9-10(15-12(18)14-9)16-13(17-11)20-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,14,15,16,17,18).
What are the key properties of 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one?
2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one has a molecular weight of 312.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methylpropylsulfanyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 135397816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).