6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one

C7H8N4O3S2 — CID 5355087

IUPAC6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one
SMILESCSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C7H8N4O3S2/c1-15-5-3-4(9-6(12)8-3)10-7(11-5)16(2,13)14/h1-2H3,(H2,8,9,10,11,12)
InChIKeyCIVYJXXQZDUSIW-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.23
Rot. Bonds2

About 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one

6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one (PubChem CID 5355087) has the molecular formula C7H8N4O3S2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one
PubChem CID5355087
Molecular FormulaC7H8N4O3S2
Molecular Weight260.30 g/mol
Exact Mass260.00
IUPAC Name6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one
SMILESCSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C7H8N4O3S2/c1-15-5-3-4(9-6(12)8-3)10-7(11-5)16(2,13)14/h1-2H3,(H2,8,9,10,11,12)
InChIKeyCIVYJXXQZDUSIW-UHFFFAOYSA-N
XLogP-0.23
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one?
The IUPAC name of 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one (CID 5355087) is 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one?
The canonical SMILES for 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one is CSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c12.
What is the InChIKey of 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one?
The InChIKey is CIVYJXXQZDUSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3S2/c1-15-5-3-4(9-6(12)8-3)10-7(11-5)16(2,13)14/h1-2H3,(H2,8,9,10,11,12).
What are the key properties of 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one?
6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one has a molecular weight of 260.30 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one is sourced from PubChem (CID 5355087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).