1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

C19H19N8O4+ — CID 75281178

IUPAC1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CC(c3nc(-c4ccccn4)no3)C2)N(C)C1=O
InChIInChI=1S/C19H19N8O4/c1-24-16-14(18(29)25(2)19(24)30)27(10-21-16)9-13(28)26-7-11(8-26)17-22-15(23-31-17)12-5-3-4-6-20-12/h3-6,10-11,14H,7-9H2,1-2H3/q+1
InChIKeyHPKYSWPIDCWYHL-UHFFFAOYSA-N
MW423.41 g/mol
LogP-0.60
Rot. Bonds4

About 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (PubChem CID 75281178) has the molecular formula C19H19N8O4+ and a molecular weight of 423.41 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
PubChem CID75281178
Molecular FormulaC19H19N8O4+
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CC(c3nc(-c4ccccn4)no3)C2)N(C)C1=O
InChIInChI=1S/C19H19N8O4/c1-24-16-14(18(29)25(2)19(24)30)27(10-21-16)9-13(28)26-7-11(8-26)17-22-15(23-31-17)12-5-3-4-6-20-12/h3-6,10-11,14H,7-9H2,1-2H3/q+1
InChIKeyHPKYSWPIDCWYHL-UHFFFAOYSA-N
XLogP-0.60
TPSA128.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (CID 75281178) is 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CC(=O)N2CC(c3nc(-c4ccccn4)no3)C2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is HPKYSWPIDCWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N8O4/c1-24-16-14(18(29)25(2)19(24)30)27(10-21-16)9-13(28)26-7-11(8-26)17-22-15(23-31-17)12-5-3-4-6-20-12/h3-6,10-11,14H,7-9H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 423.41 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75281178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).