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

C16H21N4O4+ — CID 73280521

IUPAC2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1oc2[n+](c1C)C1C(=O)N(CC(=O)C(C)(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H21N4O4/c1-8-9(2)24-14-17-12-11(20(8)14)13(22)19(15(23)18(12)6)7-10(21)16(3,4)5/h11H,7H2,1-6H3/q+1
InChIKeyVNHMWCKKNLHLKV-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.28
Rot. Bonds2

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

2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73280521) has the molecular formula C16H21N4O4+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73280521
Molecular FormulaC16H21N4O4+
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1oc2[n+](c1C)C1C(=O)N(CC(=O)C(C)(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H21N4O4/c1-8-9(2)24-14-17-12-11(20(8)14)13(22)19(15(23)18(12)6)7-10(21)16(3,4)5/h11H,7H2,1-6H3/q+1
InChIKeyVNHMWCKKNLHLKV-UHFFFAOYSA-N
XLogP1.28
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.28
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 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 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) is 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is Cc1oc2[n+](c1C)C1C(=O)N(CC(=O)C(C)(C)C)C(=O)N(C)C1=N2.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is VNHMWCKKNLHLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O4/c1-8-9(2)24-14-17-12-11(20(8)14)13(22)19(15(23)18(12)6)7-10(21)16(3,4)5/h11H,7H2,1-6H3/q+1.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 333.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73280521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).