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

C14H17N4O4+ — CID 73281177

IUPAC4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCC(=O)C(C)N1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H17N4O4/c1-6(8(3)19)18-12(20)10-11(16(5)14(18)21)15-13-17(10)7(2)9(4)22-13/h6,10H,1-5H3/q+1
InChIKeyWNOAAHDFFPLUMC-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.64
Rot. Bonds2

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

4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73281177) has the molecular formula C14H17N4O4+ and a molecular weight of 305.31 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73281177
Molecular FormulaC14H17N4O4+
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCC(=O)C(C)N1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H17N4O4/c1-6(8(3)19)18-12(20)10-11(16(5)14(18)21)15-13-17(10)7(2)9(4)22-13/h6,10H,1-5H3/q+1
InChIKeyWNOAAHDFFPLUMC-UHFFFAOYSA-N
XLogP0.64
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73281177) is 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CC(=O)C(C)N1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is WNOAAHDFFPLUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N4O4/c1-6(8(3)19)18-12(20)10-11(16(5)14(18)21)15-13-17(10)7(2)9(4)22-13/h6,10H,1-5H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 305.31 g/mol, XLogP of 0.64, 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-(3-oxobutan-2-yl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73281177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).