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

C13H22N5O3+ — CID 75118016

IUPAC1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(NCCCOC)=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N5O3/c1-5-18-11(19)9-10(17(3)13(18)20)15-12(16(9)2)14-7-6-8-21-4/h9H,5-8H2,1-4H3/p+1
InChIKeyLXQPOXXOHWCXNI-UHFFFAOYSA-O
MW296.35 g/mol
LogP-0.69
Rot. Bonds5

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

1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75118016) has the molecular formula C13H22N5O3+ and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75118016
Molecular FormulaC13H22N5O3+
Molecular Weight296.35 g/mol
Exact Mass296.17
IUPAC Name1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN1C(=O)C2C(=NC(NCCCOC)=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N5O3/c1-5-18-11(19)9-10(17(3)13(18)20)15-12(16(9)2)14-7-6-8-21-4/h9H,5-8H2,1-4H3/p+1
InChIKeyLXQPOXXOHWCXNI-UHFFFAOYSA-O
XLogP-0.69
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.69
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'}

Analyze 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269530
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
(6R)-2-amino-6-methyl-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 135393520
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 75118016) is 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCN1C(=O)C2C(=NC(NCCCOC)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LXQPOXXOHWCXNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N5O3/c1-5-18-11(19)9-10(17(3)13(18)20)15-12(16(9)2)14-7-6-8-21-4/h9H,5-8H2,1-4H3/p+1.
What are the key properties of 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 296.35 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(3-methoxypropylamino)-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75118016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).