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

C12H15N4O3+ — CID 73328484

IUPAC2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C12H15N4O3/c1-5-15-10(17)8-9(14(4)12(15)18)13-11-16(8)6(2)7(3)19-11/h8H,5H2,1-4H3/q+1
InChIKeyPQMKLFPJMVKDAV-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.68
Rot. Bonds1

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

2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73328484) has the molecular formula C12H15N4O3+ and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73328484
Molecular FormulaC12H15N4O3+
Molecular Weight263.28 g/mol
Exact Mass263.11
IUPAC Name2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C12H15N4O3/c1-5-15-10(17)8-9(14(4)12(15)18)13-11-16(8)6(2)7(3)19-11/h8H,5H2,1-4H3/q+1
InChIKeyPQMKLFPJMVKDAV-UHFFFAOYSA-N
XLogP0.68
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73328484) is 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is CCN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is PQMKLFPJMVKDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O3/c1-5-15-10(17)8-9(14(4)12(15)18)13-11-16(8)6(2)7(3)19-11/h8H,5H2,1-4H3/q+1.
What are the key properties of 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 263.28 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73328484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).