4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C14H18N5O3+ — CID 78305524

IUPAC4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCC(=O)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C14H18N5O3/c1-7(20)6-18-12(21)10-11(17(5)14(18)22)15-13-16(4)8(2)9(3)19(10)13/h10H,6H2,1-5H3/q+1
InChIKeyJKLYFAKPAPGGEZ-UHFFFAOYSA-N
MW304.33 g/mol
LogP-0.00
Rot. Bonds2

About 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78305524) has the molecular formula C14H18N5O3+ and a molecular weight of 304.33 g/mol. Its IUPAC name is 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78305524
Molecular FormulaC14H18N5O3+
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCC(=O)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C14H18N5O3/c1-7(20)6-18-12(21)10-11(17(5)14(18)22)15-13-16(4)8(2)9(3)19(10)13/h10H,6H2,1-5H3/q+1
InChIKeyJKLYFAKPAPGGEZ-UHFFFAOYSA-N
XLogP-0.00
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305513
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511
4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370325
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
CID 73328403
2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73283272
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731

Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78305524) is 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is CC(=O)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O.
What is the InChIKey of 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is JKLYFAKPAPGGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O3/c1-7(20)6-18-12(21)10-11(17(5)14(18)22)15-13-16(4)8(2)9(3)19(10)13/h10H,6H2,1-5H3/q+1.
What are the key properties of 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 304.33 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78305524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).