6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one

C13H14N6O2S — CID 122671656

IUPAC6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one
SMILES[H]N=S(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N6O2S/c1-22(15,21)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18)
InChIKeyGJZZDPHTUXZRDP-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.79
Rot. Bonds3

About 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one

6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one (PubChem CID 122671656) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one
PubChem CID122671656
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one
SMILES[H]N=S(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H14N6O2S/c1-22(15,21)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18)
InChIKeyGJZZDPHTUXZRDP-UHFFFAOYSA-N
XLogP0.79
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one (CID 122671656) is 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one is [H]N=S(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one?
The InChIKey is GJZZDPHTUXZRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-22(15,21)12-17-10(14)9-11(18-12)19(13(20)16-9)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,16,20)(H2,14,17,18).
What are the key properties of 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one?
6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one has a molecular weight of 318.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(methylsulfonimidoyl)-7H-purin-8-one is sourced from PubChem (CID 122671656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).