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

C15H22N5O3+ — CID 73281173

IUPAC6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCO)N(C)C1=O
InChIInChI=1S/C15H22N5O3/c1-5-6-19-13(22)11-12(17(4)15(19)23)16-14-18(7-8-21)9(2)10(3)20(11)14/h11,21H,5-8H2,1-4H3/q+1
InChIKeyHAIJATSHCFTAAQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.27
Rot. Bonds4

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

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73281173) has the molecular formula C15H22N5O3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID73281173
Molecular FormulaC15H22N5O3+
Molecular Weight320.37 g/mol
Exact Mass320.17
IUPAC Name6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCO)N(C)C1=O
InChIInChI=1S/C15H22N5O3/c1-5-6-19-13(22)11-12(17(4)15(19)23)16-14-18(7-8-21)9(2)10(3)20(11)14/h11,21H,5-8H2,1-4H3/q+1
InChIKeyHAIJATSHCFTAAQ-UHFFFAOYSA-N
XLogP0.27
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281276
6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74688018
ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
CID 73328403
6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73328407
6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370935

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73281173) is 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is CCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCO)N(C)C1=O.
What is the InChIKey of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is HAIJATSHCFTAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O3/c1-5-6-19-13(22)11-12(17(4)15(19)23)16-14-18(7-8-21)9(2)10(3)20(11)14/h11,21H,5-8H2,1-4H3/q+1.
What are the key properties of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 320.37 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73281173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).