3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C20H27N5O4Si — CID 140811131

IUPAC3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C20H27N5O4Si/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5/h6-9H,10-13H2,1-5H3
InChIKeyNPIHWKOTTMLONI-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.86
Rot. Bonds8

About 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 140811131) has the molecular formula C20H27N5O4Si and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID140811131
Molecular FormulaC20H27N5O4Si
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C20H27N5O4Si/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5/h6-9H,10-13H2,1-5H3
InChIKeyNPIHWKOTTMLONI-UHFFFAOYSA-N
XLogP1.86
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 140811131) is 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is NPIHWKOTTMLONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4Si/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5/h6-9H,10-13H2,1-5H3.
What are the key properties of 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 429.55 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 140811131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).