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

C9H13N4O3+ — CID 76845244

IUPAC3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2C)N(CCO)C1=O
InChIInChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)12(2)9(16)13(7)3-4-14/h5-6,14H,3-4H2,1-2H3/q+1
InChIKeyUOSXPQNJZGZXSQ-UHFFFAOYSA-N
MW225.23 g/mol
LogP-1.68
Rot. Bonds2

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

3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 76845244) has the molecular formula C9H13N4O3+ and a molecular weight of 225.23 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID76845244
Molecular FormulaC9H13N4O3+
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2C)N(CCO)C1=O
InChIInChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)12(2)9(16)13(7)3-4-14/h5-6,14H,3-4H2,1-2H3/q+1
InChIKeyUOSXPQNJZGZXSQ-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-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
2-hydroxy-1,3,7-trimethyl-4,5-dihydro-2H-purin-6-one
CID 163708592
(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 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 76845244) is 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2C)N(CCO)C1=O.
What is the InChIKey of 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is UOSXPQNJZGZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O3/c1-11-5-10-7-6(11)8(15)12(2)9(16)13(7)3-4-14/h5-6,14H,3-4H2,1-2H3/q+1.
What are the key properties of 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione?
3-(2-hydroxyethyl)-1,7-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 3-(2-hydroxyethyl)-1,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76845244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).