1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione

C11H17N4O3+ — CID 74003468

IUPAC1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(CO)=[N+]2C)N(CC)C1=O
InChIInChI=1S/C11H17N4O3/c1-4-14-9-8(13(3)7(6-16)12-9)10(17)15(5-2)11(14)18/h8,16H,4-6H2,1-3H3/q+1
InChIKeyQDHFJFIHXFXMFE-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.90
Rot. Bonds3

About 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione

1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione (PubChem CID 74003468) has the molecular formula C11H17N4O3+ and a molecular weight of 253.28 g/mol. Its IUPAC name is 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
PubChem CID74003468
Molecular FormulaC11H17N4O3+
Molecular Weight253.28 g/mol
Exact Mass253.13
IUPAC Name1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(CO)=[N+]2C)N(CC)C1=O
InChIInChI=1S/C11H17N4O3/c1-4-14-9-8(13(3)7(6-16)12-9)10(17)15(5-2)11(14)18/h8,16H,4-6H2,1-3H3/q+1
InChIKeyQDHFJFIHXFXMFE-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'}

Analyze 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
(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

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione (CID 74003468) is 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione is CCN1C(=O)C2C(=NC(CO)=[N+]2C)N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QDHFJFIHXFXMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O3/c1-4-14-9-8(13(3)7(6-16)12-9)10(17)15(5-2)11(14)18/h8,16H,4-6H2,1-3H3/q+1.
What are the key properties of 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione?
1,3-diethyl-8-(hydroxymethyl)-7-methyl-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 1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74003468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).