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

C15H26N5O3+ — CID 73327310

IUPAC8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCOCCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H25N5O3/c1-10(2)9-20-11-12(17-14(20)16-7-6-8-23-5)18(3)15(22)19(4)13(11)21/h10-11H,6-9H2,1-5H3/p+1
InChIKeyPLTBFYUQBAMVIV-UHFFFAOYSA-O
MW324.41 g/mol
LogP-0.06
Rot. Bonds6

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

8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73327310) has the molecular formula C15H26N5O3+ and a molecular weight of 324.41 g/mol. Its IUPAC name is 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73327310
Molecular FormulaC15H26N5O3+
Molecular Weight324.41 g/mol
Exact Mass324.20
IUPAC Name8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCOCCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H25N5O3/c1-10(2)9-20-11-12(17-14(20)16-7-6-8-23-5)18(3)15(22)19(4)13(11)21/h10-11H,6-9H2,1-5H3/p+1
InChIKeyPLTBFYUQBAMVIV-UHFFFAOYSA-O
XLogP-0.06
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 5-0.06
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 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73327310) is 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is COCCCNC1=[N+](CC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is PLTBFYUQBAMVIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N5O3/c1-10(2)9-20-11-12(17-14(20)16-7-6-8-23-5)18(3)15(22)19(4)13(11)21/h10-11H,6-9H2,1-5H3/p+1.
What are the key properties of 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 324.41 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).