1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H22N4O3 — CID 10221390

IUPAC1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3
InChIKeyABQKOWJTRUTQCU-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.10
Rot. Bonds5

About 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 10221390) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID10221390
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3
InChIKeyABQKOWJTRUTQCU-UHFFFAOYSA-N
XLogP0.10
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.10
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

US10981917, Example 163
CID 156907869
7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
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
1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione
CID 58164546
1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6,8-trione
CID 69749641
3-ethyl-1-[(5R)-5-hydroxyhexyl]purine-2,6,8-trione
CID 69794783
(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
5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
CID 141439481

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 10221390) is 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CC(O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ABQKOWJTRUTQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3.
What are the key properties of 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 282.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 10221390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).