8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C20H25N5O3 — CID 1084970

IUPAC8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCOc1ccccc1
InChIInChI=1S/C20H25N5O3/c1-23-17-16(18(26)22-20(23)27)25(13-14-28-15-9-5-4-6-10-15)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)
InChIKeyZIQGZKIBJUPBHB-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.88
Rot. Bonds5

About 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 1084970) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID1084970
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCOc1ccccc1
InChIInChI=1S/C20H25N5O3/c1-23-17-16(18(26)22-20(23)27)25(13-14-28-15-9-5-4-6-10-15)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)
InChIKeyZIQGZKIBJUPBHB-UHFFFAOYSA-N
XLogP1.88
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 1084970) is 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCOc1ccccc1.
What is the InChIKey of 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is ZIQGZKIBJUPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-23-17-16(18(26)22-20(23)27)25(13-14-28-15-9-5-4-6-10-15)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27).
What are the key properties of 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 1084970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).