7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C15H22N5O3+ — CID 73448619

IUPAC7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=Nc3n(CCO)c(C(C)(C)C)c[n+]32)N(C)C1=O
InChIInChI=1S/C15H22N5O3/c1-15(2,3)9-8-20-10-11(16-13(20)19(9)6-7-21)17(4)14(23)18(5)12(10)22/h8,10,21H,6-7H2,1-5H3/q+1
InChIKeyCAEMWTWCUAUBRV-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.17
Rot. Bonds2

About 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73448619) has the molecular formula C15H22N5O3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73448619
Molecular FormulaC15H22N5O3+
Molecular Weight320.37 g/mol
Exact Mass320.17
IUPAC Name7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=Nc3n(CCO)c(C(C)(C)C)c[n+]32)N(C)C1=O
InChIInChI=1S/C15H22N5O3/c1-15(2,3)9-8-20-10-11(16-13(20)19(9)6-7-21)17(4)14(23)18(5)12(10)22/h8,10,21H,6-7H2,1-5H3/q+1
InChIKeyCAEMWTWCUAUBRV-UHFFFAOYSA-N
XLogP0.17
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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Related Compounds

6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394723
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73448619) is 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CN1C(=O)C2C(=Nc3n(CCO)c(C(C)(C)C)c[n+]32)N(C)C1=O.
What is the InChIKey of 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is CAEMWTWCUAUBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O3/c1-15(2,3)9-8-20-10-11(16-13(20)19(9)6-7-21)17(4)14(23)18(5)12(10)22/h8,10,21H,6-7H2,1-5H3/q+1.
What are the key properties of 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 320.37 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).