3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione

C17H19N5O3 — CID 3154190

IUPAC3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H19N5O3/c1-3-9-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)10-11-25-12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3,(H,18,19)(H,20,23,24)
InChIKeyYTIKNPWFJZASCU-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.10
Rot. Bonds7

About 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione

3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione (PubChem CID 3154190) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione
PubChem CID3154190
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H19N5O3/c1-3-9-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)10-11-25-12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3,(H,18,19)(H,20,23,24)
InChIKeyYTIKNPWFJZASCU-UHFFFAOYSA-N
XLogP1.10
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione (CID 3154190) is 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione is C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione?
The InChIKey is YTIKNPWFJZASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-9-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)10-11-25-12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3,(H,18,19)(H,20,23,24).
What are the key properties of 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione?
3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione has a molecular weight of 341.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione is sourced from PubChem (CID 3154190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).