8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C13H21N4O3+ — CID 75608996

IUPAC8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCC1=[N+](CCO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H21N4O3/c1-4-5-6-9-14-11-10(17(9)7-8-18)12(19)16(3)13(20)15(11)2/h10,18H,4-8H2,1-3H3/q+1
InChIKeyWFRRNSPBYIZAME-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.12
Rot. Bonds5

About 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608996) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608996
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Name8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCC1=[N+](CCO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H21N4O3/c1-4-5-6-9-14-11-10(17(9)7-8-18)12(19)16(3)13(20)15(11)2/h10,18H,4-8H2,1-3H3/q+1
InChIKeyWFRRNSPBYIZAME-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053
8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 72741054
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
(R)-Lisophylline; CT 1501R; Lisofylline; Lisophylline; ProTec
CID 73415422

Frequently Asked Questions

What is the IUPAC name of 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608996) is 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCC1=[N+](CCO)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is WFRRNSPBYIZAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O3/c1-4-5-6-9-14-11-10(17(9)7-8-18)12(19)16(3)13(20)15(11)2/h10,18H,4-8H2,1-3H3/q+1.
What are the key properties of 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-butyl-7-(2-hydroxyethyl)-1,3-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 8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).