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

C13H15N6O4+ — CID 139269484

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCc1cc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)no1
InChIInChI=1S/C13H14N6O4/c1-7-3-8(16-23-7)4-19-12(21)10-11(17(2)13(19)22)15-6-18(10)5-9(14)20/h3,6,10H,4-5H2,1-2H3,(H-,14,20)/p+1
InChIKeyWODNWBHDQHJHBH-UHFFFAOYSA-O
MW319.30 g/mol
LogP-1.32
Rot. Bonds4

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

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 139269484) has the molecular formula C13H15N6O4+ and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID139269484
Molecular FormulaC13H15N6O4+
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCc1cc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)no1
InChIInChI=1S/C13H14N6O4/c1-7-3-8(16-23-7)4-19-12(21)10-11(17(2)13(19)22)15-6-18(10)5-9(14)20/h3,6,10H,4-5H2,1-2H3,(H-,14,20)/p+1
InChIKeyWODNWBHDQHJHBH-UHFFFAOYSA-O
XLogP-1.32
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269299
(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269386
4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-propylpiperazine-1-carboxamide
CID 47125438
3-(1-Cyclopropylpiperidin-4-yl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 51084123
N-methyl-2-[4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]piperidin-1-yl]acetamide
CID 53498056
1-Ethyl-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 53573320
1-Methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(1-methylpyrrolidin-3-yl)urea
CID 172437327
3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-((5-methylisoxazol-3-yl)methyl)propanamide
CID 49670204
1-[1-[(5-Methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 53520539
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134795263
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 30152517
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 75402657

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 139269484) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is Cc1cc(CN2C(=O)C3C(=NC=[N+]3CC(N)=O)N(C)C2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is WODNWBHDQHJHBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N6O4/c1-7-3-8(16-23-7)4-19-12(21)10-11(17(2)13(19)22)15-6-18(10)5-9(14)20/h3,6,10H,4-5H2,1-2H3,(H-,14,20)/p+1.
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 319.30 g/mol, XLogP of -1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 139269484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).