1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C13H21N4O3+ — CID 73415422

IUPAC1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-10,18H,4-7H2,1-3H3/q+1
InChIKeyGIOHEOBOMDBWMS-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.12
Rot. Bonds5

About 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73415422) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73415422
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Name1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-10,18H,4-7H2,1-3H3/q+1
InChIKeyGIOHEOBOMDBWMS-UHFFFAOYSA-N
XLogP-0.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78187034
3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
CID 78180894
3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 85456734
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78206693
1-(5-hydroxyhexyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79181459
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 73447058
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71651024

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 73415422) is 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CC(O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GIOHEOBOMDBWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-10,18H,4-7H2,1-3H3/q+1.
What are the key properties of 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 281.34 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).