ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate

C13H18N5O4+ — CID 75118179

IUPACethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate
SMILESCCOC(=O)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C13H18N5O4/c1-4-22-8(19)7-17-5-6-18-9-10(14-12(17)18)15(2)13(21)16(3)11(9)20/h9H,4-7H2,1-3H3/q+1
InChIKeyUQKHCVQLOOIPEG-UHFFFAOYSA-N
MW308.32 g/mol
LogP-1.46
Rot. Bonds3

About ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate

ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate (PubChem CID 75118179) has the molecular formula C13H18N5O4+ and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate
PubChem CID75118179
Molecular FormulaC13H18N5O4+
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate
SMILESCCOC(=O)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C13H18N5O4/c1-4-22-8(19)7-17-5-6-18-9-10(14-12(17)18)15(2)13(21)16(3)11(9)20/h9H,4-7H2,1-3H3/q+1
InChIKeyUQKHCVQLOOIPEG-UHFFFAOYSA-N
XLogP-1.46
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate with MolForge

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Related Compounds

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
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
Ethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
CID 73328000
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562626
7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate (CID 75118179) is ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate is CCOC(=O)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1.
What is the InChIKey of ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate?
The InChIKey is UQKHCVQLOOIPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O4/c1-4-22-8(19)7-17-5-6-18-9-10(14-12(17)18)15(2)13(21)16(3)11(9)20/h9H,4-7H2,1-3H3/q+1.
What are the key properties of ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate?
ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate has a molecular weight of 308.32 g/mol, XLogP of -1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetate is sourced from PubChem (CID 75118179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).