7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

C13H12N4O2S — CID 824412

IUPAC7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2S/c1-16-10-9(11(18)15-12(16)19)17(13(20)14-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,20)(H,15,18,19)
InChIKeyPVYIYJBOOYMALO-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.13
Rot. Bonds2

About 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 824412) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID824412
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccccc1
InChIInChI=1S/C13H12N4O2S/c1-16-10-9(11(18)15-12(16)19)17(13(20)14-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,20)(H,15,18,19)
InChIKeyPVYIYJBOOYMALO-UHFFFAOYSA-N
XLogP1.13
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (CID 824412) is 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is PVYIYJBOOYMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-16-10-9(11(18)15-12(16)19)17(13(20)14-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,20)(H,15,18,19).
What are the key properties of 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 288.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 824412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).