8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C16H27N5O3 — CID 78304624

IUPAC8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O3/c1-3-24-11-10-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-11H2,1-2H3,(H,18,22,23)
InChIKeyHCYCDCLDXQKWRN-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.45
Rot. Bonds4

About 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78304624) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78304624
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O3/c1-3-24-11-10-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-11H2,1-2H3,(H,18,22,23)
InChIKeyHCYCDCLDXQKWRN-UHFFFAOYSA-N
XLogP0.45
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
Ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327367

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78304624) is 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is CCOCCN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is HCYCDCLDXQKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-3-24-11-10-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-11H2,1-2H3,(H,18,22,23).
What are the key properties of 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 337.42 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78304624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).