9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one

C14H14N6O3S — CID 95105404

IUPAC9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1[C@H]1CCN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C14H14N6O3S/c21-14-18-12-7-16-9-17-13(12)20(14)10-3-5-19(8-10)24(22,23)11-2-1-4-15-6-11/h1-2,4,6-7,9-10H,3,5,8H2,(H,18,21)/t10-/m0/s1
InChIKeyARDQOHDKWPAGHM-JTQLQIEISA-N
MW346.37 g/mol
LogP0.15
Rot. Bonds3

About 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one

9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one (PubChem CID 95105404) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one
PubChem CID95105404
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1[C@H]1CCN(S(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C14H14N6O3S/c21-14-18-12-7-16-9-17-13(12)20(14)10-3-5-19(8-10)24(22,23)11-2-1-4-15-6-11/h1-2,4,6-7,9-10H,3,5,8H2,(H,18,21)/t10-/m0/s1
InChIKeyARDQOHDKWPAGHM-JTQLQIEISA-N
XLogP0.15
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one?
The IUPAC name of 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one (CID 95105404) is 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one.
What is the SMILES notation for 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one?
The canonical SMILES for 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one is O=c1[nH]c2cncnc2n1[C@H]1CCN(S(=O)(=O)c2cccnc2)C1.
What is the InChIKey of 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one?
The InChIKey is ARDQOHDKWPAGHM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N6O3S/c21-14-18-12-7-16-9-17-13(12)20(14)10-3-5-19(8-10)24(22,23)11-2-1-4-15-6-11/h1-2,4,6-7,9-10H,3,5,8H2,(H,18,21)/t10-/m0/s1.
What are the key properties of 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one?
9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one has a molecular weight of 346.37 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 95105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).