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

C15H21N4O3+ — CID 73327434

IUPAC4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1oc2[n+](c1C)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C15H21N4O3/c1-8(2)6-7-18-13(20)11-12(17(5)15(18)21)16-14-19(11)9(3)10(4)22-14/h8,11H,6-7H2,1-5H3/q+1
InChIKeyOZJBRXLGPIMDGX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.71
Rot. Bonds3

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

4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73327434) has the molecular formula C15H21N4O3+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73327434
Molecular FormulaC15H21N4O3+
Molecular Weight305.36 g/mol
Exact Mass305.16
IUPAC Name4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1oc2[n+](c1C)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C15H21N4O3/c1-8(2)6-7-18-13(20)11-12(17(5)15(18)21)16-14-19(11)9(3)10(4)22-14/h8,11H,6-7H2,1-5H3/q+1
InChIKeyOZJBRXLGPIMDGX-UHFFFAOYSA-N
XLogP1.71
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73327434) is 4,7,8-trimethyl-2-(3-methylbutyl)-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-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is Cc1oc2[n+](c1C)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2.
What is the InChIKey of 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is OZJBRXLGPIMDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O3/c1-8(2)6-7-18-13(20)11-12(17(5)15(18)21)16-14-19(11)9(3)10(4)22-14/h8,11H,6-7H2,1-5H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 305.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73327434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).