7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one

C11H15N5O3S — CID 141299436

IUPAC7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one
SMILESCn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2ncncc21
InChIInChI=1S/C11H15N5O3S/c1-14-9-5-12-7-13-10(9)16(11(14)17)8-3-4-15(6-8)20(2,18)19/h5,7-8H,3-4,6H2,1-2H3
InChIKeyWLNHTTRYPNYFJR-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.66
Rot. Bonds2

About 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one

7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one (PubChem CID 141299436) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one
PubChem CID141299436
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one
SMILESCn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2ncncc21
InChIInChI=1S/C11H15N5O3S/c1-14-9-5-12-7-13-10(9)16(11(14)17)8-3-4-15(6-8)20(2,18)19/h5,7-8H,3-4,6H2,1-2H3
InChIKeyWLNHTTRYPNYFJR-UHFFFAOYSA-N
XLogP-0.66
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one?
The IUPAC name of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one (CID 141299436) is 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one.
What is the SMILES notation for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one?
The canonical SMILES for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one is Cn1c(=O)n(C2CCN(S(C)(=O)=O)C2)c2ncncc21.
What is the InChIKey of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one?
The InChIKey is WLNHTTRYPNYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-14-9-5-12-7-13-10(9)16(11(14)17)8-3-4-15(6-8)20(2,18)19/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one?
7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one has a molecular weight of 297.34 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one is sourced from PubChem (CID 141299436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).