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

C11H17N4O3+ — CID 75609017

IUPAC1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCC(O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H17N4O3/c1-4-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6-8,16H,4-5H2,1-3H3/q+1
InChIKeyAYRBVFGAMIXDGO-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.90
Rot. Bonds3

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

1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75609017) has the molecular formula C11H17N4O3+ and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75609017
Molecular FormulaC11H17N4O3+
Molecular Weight253.28 g/mol
Exact Mass253.13
IUPAC Name1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCC(O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H17N4O3/c1-4-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6-8,16H,4-5H2,1-3H3/q+1
InChIKeyAYRBVFGAMIXDGO-UHFFFAOYSA-N
XLogP-0.90
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.90
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

7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966427
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966430
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966433
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966436
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
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-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 75609017) is 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCC(O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AYRBVFGAMIXDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O3/c1-4-7(16)5-15-10(17)8-9(12-6-13(8)2)14(3)11(15)18/h6-8,16H,4-5H2,1-3H3/q+1.
What are the key properties of 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 253.28 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).