3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C19H27N5O3Si — CID 140811120

IUPAC3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1COCC[Si](C)(C)C
InChIInChI=1S/C19H27N5O3Si/c1-14-21-17-16(24(14)13-27-10-11-28(3,4)5)18(25)23(19(26)22(17)2)12-15-8-6-7-9-20-15/h6-9H,10-13H2,1-5H3
InChIKeyIPTXGZMZHRVNQT-UHFFFAOYSA-N
MW401.54 g/mol
LogP1.96
Rot. Bonds7

About 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 140811120) has the molecular formula C19H27N5O3Si and a molecular weight of 401.54 g/mol. Its IUPAC name is 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID140811120
Molecular FormulaC19H27N5O3Si
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1COCC[Si](C)(C)C
InChIInChI=1S/C19H27N5O3Si/c1-14-21-17-16(24(14)13-27-10-11-28(3,4)5)18(25)23(19(26)22(17)2)12-15-8-6-7-9-20-15/h6-9H,10-13H2,1-5H3
InChIKeyIPTXGZMZHRVNQT-UHFFFAOYSA-N
XLogP1.96
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 140811120) is 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1COCC[Si](C)(C)C.
What is the InChIKey of 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is IPTXGZMZHRVNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3Si/c1-14-21-17-16(24(14)13-27-10-11-28(3,4)5)18(25)23(19(26)22(17)2)12-15-8-6-7-9-20-15/h6-9H,10-13H2,1-5H3.
What are the key properties of 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 401.54 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 140811120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).