methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate

C16H22N5O4+ — CID 73326742

IUPACmethyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCCn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(=O)OC)C(=O)N1C
InChIInChI=1S/C16H22N5O4/c1-5-7-19-10(2)9-21-12-13(17-15(19)21)18(3)16(24)20(14(12)23)8-6-11(22)25-4/h9,12H,5-8H2,1-4H3/q+1
InChIKeyYQXNGTTYBVLCFD-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.54
Rot. Bonds5

About methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate

methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate (PubChem CID 73326742) has the molecular formula C16H22N5O4+ and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
PubChem CID73326742
Molecular FormulaC16H22N5O4+
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Namemethyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCCn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(=O)OC)C(=O)N1C
InChIInChI=1S/C16H22N5O4/c1-5-7-19-10(2)9-21-12-13(17-15(19)21)18(3)16(24)20(14(12)23)8-6-11(22)25-4/h9,12H,5-8H2,1-4H3/q+1
InChIKeyYQXNGTTYBVLCFD-UHFFFAOYSA-N
XLogP0.54
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate with MolForge

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Related Compounds

methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-(3-methoxypropyl)-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328381
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The IUPAC name of methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate (CID 73326742) is methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The canonical SMILES for methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is CCCn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(=O)OC)C(=O)N1C.
What is the InChIKey of methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The InChIKey is YQXNGTTYBVLCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O4/c1-5-7-19-10(2)9-21-12-13(17-15(19)21)18(3)16(24)20(14(12)23)8-6-11(22)25-4/h9,12H,5-8H2,1-4H3/q+1.
What are the key properties of methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate has a molecular weight of 348.38 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is sourced from PubChem (CID 73326742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).