1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione

C17H20N4O3 — CID 91901149

IUPAC1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
SMILESCC(C)Oc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20N4O3/c1-11(2)24-16-18-14-13(19(16)3)15(22)21(17(23)20(14)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyFOHPPIULBZWLFJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.27
Rot. Bonds4

About 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione

1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione (PubChem CID 91901149) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
PubChem CID91901149
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
SMILESCC(C)Oc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20N4O3/c1-11(2)24-16-18-14-13(19(16)3)15(22)21(17(23)20(14)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyFOHPPIULBZWLFJ-UHFFFAOYSA-N
XLogP1.27
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
CID 1107298
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione?
The IUPAC name of 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione (CID 91901149) is 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione?
The canonical SMILES for 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione is CC(C)Oc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C.
What is the InChIKey of 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione?
The InChIKey is FOHPPIULBZWLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)24-16-18-14-13(19(16)3)15(22)21(17(23)20(14)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione?
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione has a molecular weight of 328.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione is sourced from PubChem (CID 91901149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).