5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione

C16H28N4O3 — CID 141439481

IUPAC5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
SMILESCCC(O)CCCCN1C(=O)N(C)C2N=CN(C)C2(CC)C1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(21)9-7-8-10-20-14(22)16(6-2)13(17-11-18(16)3)19(4)15(20)23/h11-13,21H,5-10H2,1-4H3
InChIKeyMSKGZTSXQMWZTG-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.27
Rot. Bonds7

About 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione

5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione (PubChem CID 141439481) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione.

Molecular Properties

Compound Name5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
PubChem CID141439481
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
SMILESCCC(O)CCCCN1C(=O)N(C)C2N=CN(C)C2(CC)C1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(21)9-7-8-10-20-14(22)16(6-2)13(17-11-18(16)3)19(4)15(20)23/h11-13,21H,5-10H2,1-4H3
InChIKeyMSKGZTSXQMWZTG-UHFFFAOYSA-N
XLogP1.27
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5r-Hydroxyhexyl)-3,5-dimethylxanthine
CID 53827310
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 9838678
1-(5-Hydroxyhexyl)-3,5-dimethylpurine-2,6-dione
CID 18780559
(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione
CID 70285047
1-[(5S)-4,4-dideuterio-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 124098531
1-(4,5-Dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126752278
1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 170401978
2-[(5R)-5-hydroxyhexyl]-4,6-dimethyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9858392
6-acetyl-2-[(5S)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9946456
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10154942
1-(5-Hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 10221390
9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 10270201

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione?
The IUPAC name of 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione (CID 141439481) is 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione.
What is the SMILES notation for 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione?
The canonical SMILES for 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione is CCC(O)CCCCN1C(=O)N(C)C2N=CN(C)C2(CC)C1=O.
What is the InChIKey of 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione?
The InChIKey is MSKGZTSXQMWZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-12(21)9-7-8-10-20-14(22)16(6-2)13(17-11-18(16)3)19(4)15(20)23/h11-13,21H,5-10H2,1-4H3.
What are the key properties of 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione?
5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione has a molecular weight of 324.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione is sourced from PubChem (CID 141439481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).