1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione

C17H22N5O3+ — CID 74609729

IUPAC1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H21N5O3/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-7-11-25-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/p+1
InChIKeyOQGSBLLVWUIXFS-UHFFFAOYSA-O
MW344.40 g/mol
LogP0.35
Rot. Bonds5

About 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74609729) has the molecular formula C17H22N5O3+ and a molecular weight of 344.40 g/mol. Its IUPAC name is 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
PubChem CID74609729
Molecular FormulaC17H22N5O3+
Molecular Weight344.40 g/mol
Exact Mass344.17
IUPAC Name1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
SMILESCNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H21N5O3/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-7-11-25-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/p+1
InChIKeyOQGSBLLVWUIXFS-UHFFFAOYSA-O
XLogP0.35
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione (CID 74609729) is 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione is CNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is OQGSBLLVWUIXFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O3/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-7-11-25-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 344.40 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(methylamino)-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).