1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione

C18H22N4O3 — CID 74983105

IUPAC1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-20-14(12-25-13-10-8-7-9-11-13)19-16-15(20)17(23)22(6-3)18(24)21(16)5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyODWDXVCOMQAWIP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.00
Rot. Bonds6

About 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione

1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione (PubChem CID 74983105) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione
PubChem CID74983105
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-20-14(12-25-13-10-8-7-9-11-13)19-16-15(20)17(23)22(6-3)18(24)21(16)5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyODWDXVCOMQAWIP-UHFFFAOYSA-N
XLogP2.00
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione?
The IUPAC name of 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione (CID 74983105) is 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O.
What is the InChIKey of 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione?
The InChIKey is ODWDXVCOMQAWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-20-14(12-25-13-10-8-7-9-11-13)19-16-15(20)17(23)22(6-3)18(24)21(16)5-2/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione?
1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-triethyl-8-(phenoxymethyl)purine-2,6-dione is sourced from PubChem (CID 74983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).