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

C9H13N4O3+ — CID 78172213

IUPAC1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CCO)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5-6,14H,3-4H2,1-2H3/q+1
InChIKeyQTXHJEOYBFYTDG-UHFFFAOYSA-N
MW225.23 g/mol
LogP-1.68
Rot. Bonds2

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

1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78172213) has the molecular formula C9H13N4O3+ and a molecular weight of 225.23 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78172213
Molecular FormulaC9H13N4O3+
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CCO)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5-6,14H,3-4H2,1-2H3/q+1
InChIKeyQTXHJEOYBFYTDG-UHFFFAOYSA-N
XLogP-1.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-1.68
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
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
(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
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 78172213) is 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)N(CCO)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QTXHJEOYBFYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5-6,14H,3-4H2,1-2H3/q+1.
What are the key properties of 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 225.23 g/mol, XLogP of -1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78172213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).