1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione

C16H18N4O3 — CID 46232855

IUPAC1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione
SMILESCc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C16H18N4O3/c1-10-6-5-7-11(8-10)9-23-15-17-13-12(18(15)2)14(21)20(4)16(22)19(13)3/h5-8H,9H2,1-4H3
InChIKeyAFSVTGXZVYXITM-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.86
Rot. Bonds3

About 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione

1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione (PubChem CID 46232855) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione
PubChem CID46232855
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione
SMILESCc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C16H18N4O3/c1-10-6-5-7-11(8-10)9-23-15-17-13-12(18(15)2)14(21)20(4)16(22)19(13)3/h5-8H,9H2,1-4H3
InChIKeyAFSVTGXZVYXITM-UHFFFAOYSA-N
XLogP0.86
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione (CID 46232855) is 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione is Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione?
The InChIKey is AFSVTGXZVYXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-6-5-7-11(8-10)9-23-15-17-13-12(18(15)2)14(21)20(4)16(22)19(13)3/h5-8H,9H2,1-4H3.
What are the key properties of 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione?
1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[(3-methylphenyl)methoxy]purine-2,6-dione is sourced from PubChem (CID 46232855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).