2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

C14H22N5O4+ — CID 74776513

IUPAC2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCOCCN1C(=O)C2C(=NC3=[N+](CCOC)CCN32)N(C)C1=O
InChIInChI=1S/C14H22N5O4/c1-16-11-10(12(20)19(14(16)21)7-9-23-3)18-5-4-17(6-8-22-2)13(18)15-11/h10H,4-9H2,1-3H3/q+1
InChIKeyDSYOEYJYYKFAPY-UHFFFAOYSA-N
MW324.36 g/mol
LogP-1.36
Rot. Bonds6

About 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 74776513) has the molecular formula C14H22N5O4+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID74776513
Molecular FormulaC14H22N5O4+
Molecular Weight324.36 g/mol
Exact Mass324.17
IUPAC Name2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCOCCN1C(=O)C2C(=NC3=[N+](CCOC)CCN32)N(C)C1=O
InChIInChI=1S/C14H22N5O4/c1-16-11-10(12(20)19(14(16)21)7-9-23-3)18-5-4-17(6-8-22-2)13(18)15-11/h10H,4-9H2,1-3H3/q+1
InChIKeyDSYOEYJYYKFAPY-UHFFFAOYSA-N
XLogP-1.36
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
CID 73328331
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium
CID 73328332

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 74776513) is 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is COCCN1C(=O)C2C(=NC3=[N+](CCOC)CCN32)N(C)C1=O.
What is the InChIKey of 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is DSYOEYJYYKFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O4/c1-16-11-10(12(20)19(14(16)21)7-9-23-3)18-5-4-17(6-8-22-2)13(18)15-11/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 324.36 g/mol, XLogP of -1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methoxyethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 74776513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).