1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione

C15H16N4O3 — CID 706903

IUPAC1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione
SMILESCc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C15H16N4O3/c1-9-7-5-6-8-10(9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h5-8H,1-4H3
InChIKeyISJKVSCRSVDVLX-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.07
Rot. Bonds2

About 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione

1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione (PubChem CID 706903) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione
PubChem CID706903
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione
SMILESCc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C15H16N4O3/c1-9-7-5-6-8-10(9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h5-8H,1-4H3
InChIKeyISJKVSCRSVDVLX-UHFFFAOYSA-N
XLogP1.07
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
Msx-3
CID 10256041
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
CID 6448749
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
CID 6448751

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione (CID 706903) is 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione is Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione?
The InChIKey is ISJKVSCRSVDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-9-7-5-6-8-10(9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h5-8H,1-4H3.
What are the key properties of 1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione?
1,3,7-trimethyl-8-(2-methylphenoxy)purine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 1.07, 2 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-(2-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 706903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).