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

C12H16N5O4+ — CID 139269498

IUPAC2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCCC(=O)CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C12H15N5O4/c1-3-7(18)4-17-11(20)9-10(15(2)12(17)21)14-6-16(9)5-8(13)19/h6,9H,3-5H2,1-2H3,(H-,13,19)/p+1
InChIKeyLFVBAQFDUYJBTK-UHFFFAOYSA-O
MW294.29 g/mol
LogP-1.83
Rot. Bonds5

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

2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide (PubChem CID 139269498) has the molecular formula C12H16N5O4+ and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
PubChem CID139269498
Molecular FormulaC12H16N5O4+
Molecular Weight294.29 g/mol
Exact Mass294.12
IUPAC Name2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCCC(=O)CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C12H15N5O4/c1-3-7(18)4-17-11(20)9-10(15(2)12(17)21)14-6-16(9)5-8(13)19/h6,9H,3-5H2,1-2H3,(H-,13,19)/p+1
InChIKeyLFVBAQFDUYJBTK-UHFFFAOYSA-O
XLogP-1.83
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
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-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide (CID 139269498) is 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide is CCC(=O)CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is LFVBAQFDUYJBTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N5O4/c1-3-7(18)4-17-11(20)9-10(15(2)12(17)21)14-6-16(9)5-8(13)19/h6,9H,3-5H2,1-2H3,(H-,13,19)/p+1.
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide?
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 294.29 g/mol, XLogP of -1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 139269498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).