7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione

C15H25N6O3+ — CID 74690526

IUPAC7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCOCCN1C(=[N+]2CCN(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N6O3/c1-17-5-7-20(8-6-17)14-16-12-11(21(14)9-10-24-4)13(22)19(3)15(23)18(12)2/h11H,5-10H2,1-4H3/q+1
InChIKeyVSVLDFGUXUFGBH-UHFFFAOYSA-N
MW337.40 g/mol
LogP-1.45
Rot. Bonds3

About 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione

7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione (PubChem CID 74690526) has the molecular formula C15H25N6O3+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione
PubChem CID74690526
Molecular FormulaC15H25N6O3+
Molecular Weight337.40 g/mol
Exact Mass337.20
IUPAC Name7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCOCCN1C(=[N+]2CCN(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N6O3/c1-17-5-7-20(8-6-17)14-16-12-11(21(14)9-10-24-4)13(22)19(3)15(23)18(12)2/h11H,5-10H2,1-4H3/q+1
InChIKeyVSVLDFGUXUFGBH-UHFFFAOYSA-N
XLogP-1.45
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
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
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
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
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione (CID 74690526) is 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione is COCCN1C(=[N+]2CCN(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The InChIKey is VSVLDFGUXUFGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N6O3/c1-17-5-7-20(8-6-17)14-16-12-11(21(14)9-10-24-4)13(22)19(3)15(23)18(12)2/h11H,5-10H2,1-4H3/q+1.
What are the key properties of 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione?
7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione has a molecular weight of 337.40 g/mol, XLogP of -1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione is sourced from PubChem (CID 74690526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).