7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C14H23N6O3+ — CID 74570656

IUPAC7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CN2CCN(CCO)CC2)N(C)C1=O
InChIInChI=1S/C14H23N6O3/c1-16-12-11(13(22)17(2)14(16)23)20(9-15-12)10-19-5-3-18(4-6-19)7-8-21/h9,11,21H,3-8,10H2,1-2H3/q+1
InChIKeyPBQIXABKIWEBKU-UHFFFAOYSA-N
MW323.38 g/mol
LogP-2.10
Rot. Bonds4

About 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74570656) has the molecular formula C14H23N6O3+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74570656
Molecular FormulaC14H23N6O3+
Molecular Weight323.38 g/mol
Exact Mass323.18
IUPAC Name7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CN2CCN(CCO)CC2)N(C)C1=O
InChIInChI=1S/C14H23N6O3/c1-16-12-11(13(22)17(2)14(16)23)20(9-15-12)10-19-5-3-18(4-6-19)7-8-21/h9,11,21H,3-8,10H2,1-2H3/q+1
InChIKeyPBQIXABKIWEBKU-UHFFFAOYSA-N
XLogP-2.10
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
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-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
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
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74570656) is 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CN2CCN(CCO)CC2)N(C)C1=O.
What is the InChIKey of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PBQIXABKIWEBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N6O3/c1-16-12-11(13(22)17(2)14(16)23)20(9-15-12)10-19-5-3-18(4-6-19)7-8-21/h9,11,21H,3-8,10H2,1-2H3/q+1.
What are the key properties of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 323.38 g/mol, XLogP of -2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74570656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).