4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

C13H15N4O4+ — CID 73328502

IUPAC4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCC(=O)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C13H15N4O4/c1-6(18)5-16-11(19)9-10(15(4)13(16)20)14-12-17(9)7(2)8(3)21-12/h9H,5H2,1-4H3/q+1
InChIKeyUIWPUGFXJVJSLT-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.25
Rot. Bonds2

About 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73328502) has the molecular formula C13H15N4O4+ and a molecular weight of 291.29 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73328502
Molecular FormulaC13H15N4O4+
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCC(=O)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C13H15N4O4/c1-6(18)5-16-11(19)9-10(15(4)13(16)20)14-12-17(9)7(2)8(3)21-12/h9H,5H2,1-4H3/q+1
InChIKeyUIWPUGFXJVJSLT-UHFFFAOYSA-N
XLogP0.25
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione with MolForge

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Related Compounds

N-(4,5-Dimethyl-1,3-oxazol-2-yl)-N-ethylacetamide
CID 21323588
4,7,8-trimethyl-2-octyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73280404
2-heptyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73280409
2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73280521
4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73281177
2-decyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73284402
4,7,8-trimethyl-2-nonyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73284407
4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73327434
2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328484
4,7,8-trimethyl-2-propyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328485
2-butyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328486
4,7,8-trimethyl-2-pentyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328487

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73328502) is 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CC(=O)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is UIWPUGFXJVJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O4/c1-6(18)5-16-11(19)9-10(15(4)13(16)20)14-12-17(9)7(2)8(3)21-12/h9H,5H2,1-4H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 291.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73328502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).