3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione

C14H14N4O3 — CID 822278

IUPAC3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H14N4O3/c1-16-10-11(15-13(16)20)18(14(21)17(2)12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,20)
InChIKeyRSJIZVSQMYBYTG-UHFFFAOYSA-N
MW286.29 g/mol
LogP-0.22
Rot. Bonds2

About 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione

3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione (PubChem CID 822278) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione
PubChem CID822278
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H14N4O3/c1-16-10-11(15-13(16)20)18(14(21)17(2)12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,20)
InChIKeyRSJIZVSQMYBYTG-UHFFFAOYSA-N
XLogP-0.22
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione?
The IUPAC name of 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione (CID 822278) is 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione?
The canonical SMILES for 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione is Cn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione?
The InChIKey is RSJIZVSQMYBYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-16-10-11(15-13(16)20)18(14(21)17(2)12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,20).
What are the key properties of 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione?
3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione has a molecular weight of 286.29 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,7-dimethyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 822278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).