7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione

C20H24N4O3 — CID 174470149

IUPAC7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione
SMILESCC(=O)C(C)CCCCC(c1ccccc1)n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C20H24N4O3/c1-13(14(2)25)8-6-7-11-16(15-9-4-3-5-10-15)24-12-21-18-17(24)19(26)23-20(27)22-18/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,22,23,26,27)
InChIKeyVYQWIADBTCXUMT-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.79
Rot. Bonds8

About 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione

7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione (PubChem CID 174470149) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione
PubChem CID174470149
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione
SMILESCC(=O)C(C)CCCCC(c1ccccc1)n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C20H24N4O3/c1-13(14(2)25)8-6-7-11-16(15-9-4-3-5-10-15)24-12-21-18-17(24)19(26)23-20(27)22-18/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,22,23,26,27)
InChIKeyVYQWIADBTCXUMT-UHFFFAOYSA-N
XLogP2.79
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione?
The IUPAC name of 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione (CID 174470149) is 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione.
What is the SMILES notation for 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione?
The canonical SMILES for 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione is CC(=O)C(C)CCCCC(c1ccccc1)n1cnc2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione?
The InChIKey is VYQWIADBTCXUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13(14(2)25)8-6-7-11-16(15-9-4-3-5-10-15)24-12-21-18-17(24)19(26)23-20(27)22-18/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,22,23,26,27).
What are the key properties of 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione?
7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methyl-7-oxo-1-phenyloctyl)-3H-purine-2,6-dione is sourced from PubChem (CID 174470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).