8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione

C16H19N5O3 — CID 5300278

IUPAC8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C16H19N5O3/c1-18(2)10-7-6-8-11(9-10)24-15-17-13-12(19(15)3)14(22)21(5)16(23)20(13)4/h6-9H,1-5H3
InChIKeyNTSBNWBORJDXDQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.83
Rot. Bonds3

About 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione

8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 5300278) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID5300278
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C16H19N5O3/c1-18(2)10-7-6-8-11(9-10)24-15-17-13-12(19(15)3)14(22)21(5)16(23)20(13)4/h6-9H,1-5H3
InChIKeyNTSBNWBORJDXDQ-UHFFFAOYSA-N
XLogP0.83
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione (CID 5300278) is 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione is CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is NTSBNWBORJDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-18(2)10-7-6-8-11(9-10)24-15-17-13-12(19(15)3)14(22)21(5)16(23)20(13)4/h6-9H,1-5H3.
What are the key properties of 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 329.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 5300278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).