8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C16H19N5O3 — CID 942223

IUPAC8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C16H19N5O3/c1-19(10-11-6-4-3-5-7-11)15-17-13-12(21(15)8-9-22)14(23)18-16(24)20(13)2/h3-7,22H,8-10H2,1-2H3,(H,18,23,24)
InChIKeyGULIQMSZDYWHHK-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.05
Rot. Bonds5

About 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 942223) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
PubChem CID942223
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C16H19N5O3/c1-19(10-11-6-4-3-5-7-11)15-17-13-12(21(15)8-9-22)14(23)18-16(24)20(13)2/h3-7,22H,8-10H2,1-2H3,(H,18,23,24)
InChIKeyGULIQMSZDYWHHK-UHFFFAOYSA-N
XLogP0.05
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 942223) is 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is GULIQMSZDYWHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19(10-11-6-4-3-5-7-11)15-17-13-12(21(15)8-9-22)14(23)18-16(24)20(13)2/h3-7,22H,8-10H2,1-2H3,(H,18,23,24).
What are the key properties of 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 329.36 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 942223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).