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

C17H21N5O3 — CID 3653315

IUPAC3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H21N5O3/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/h4-8H,3,9-11H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyHHEBHGADUJAYLX-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.32
Rot. Bonds7

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

3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione (PubChem CID 3653315) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione
PubChem CID3653315
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H21N5O3/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/h4-8H,3,9-11H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyHHEBHGADUJAYLX-UHFFFAOYSA-N
XLogP1.32
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione (CID 3653315) is 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione is CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione?
The InChIKey is HHEBHGADUJAYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/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/h4-8H,3,9-11H2,1-2H3,(H,18,19)(H,20,23,24).
What are the key properties of 3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione?
3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 1.32, 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-(propylamino)purine-2,6-dione is sourced from PubChem (CID 3653315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).