2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

C12H14N7O4+ — CID 139269501

IUPAC2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCc1noc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)n1
InChIInChI=1S/C12H13N7O4/c1-6-15-8(23-16-6)4-19-11(21)9-10(17(2)12(19)22)14-5-18(9)3-7(13)20/h5,9H,3-4H2,1-2H3,(H-,13,20)/p+1
InChIKeyXRDGTLIDKIARPM-UHFFFAOYSA-O
MW320.29 g/mol
LogP-1.92
Rot. Bonds4

About 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 139269501) has the molecular formula C12H14N7O4+ and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID139269501
Molecular FormulaC12H14N7O4+
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCc1noc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)n1
InChIInChI=1S/C12H13N7O4/c1-6-15-8(23-16-6)4-19-11(21)9-10(17(2)12(19)22)14-5-18(9)3-7(13)20/h5,9H,3-4H2,1-2H3,(H-,13,20)/p+1
InChIKeyXRDGTLIDKIARPM-UHFFFAOYSA-O
XLogP-1.92
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 139269501) is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is Cc1noc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)n1.
What is the InChIKey of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is XRDGTLIDKIARPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N7O4/c1-6-15-8(23-16-6)4-19-11(21)9-10(17(2)12(19)22)14-5-18(9)3-7(13)20/h5,9H,3-4H2,1-2H3,(H-,13,20)/p+1.
What are the key properties of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 320.29 g/mol, XLogP of -1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 139269501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).