2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one

C8H11N5O2S — CID 142296738

IUPAC2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one
SMILES[H]N=S(=O)(CCC)c1ncc2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C8H11N5O2S/c1-2-3-16(9,15)8-10-4-5-6(13-8)12-7(14)11-5/h4,9H,2-3H2,1H3,(H2,10,11,12,13,14)
InChIKeyXEMSWCLTGRTCJX-UHFFFAOYSA-N
MW241.28 g/mol
LogP0.46
Rot. Bonds3

About 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one

2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one (PubChem CID 142296738) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one
PubChem CID142296738
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one
SMILES[H]N=S(=O)(CCC)c1ncc2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C8H11N5O2S/c1-2-3-16(9,15)8-10-4-5-6(13-8)12-7(14)11-5/h4,9H,2-3H2,1H3,(H2,10,11,12,13,14)
InChIKeyXEMSWCLTGRTCJX-UHFFFAOYSA-N
XLogP0.46
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one (CID 142296738) is 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one is [H]N=S(=O)(CCC)c1ncc2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one?
The InChIKey is XEMSWCLTGRTCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c1-2-3-16(9,15)8-10-4-5-6(13-8)12-7(14)11-5/h4,9H,2-3H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one?
2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one has a molecular weight of 241.28 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfonimidoyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 142296738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).