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

C11H14N5O4+ — CID 139269499

IUPAC2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCC(=O)CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C11H13N5O4/c1-6(17)3-16-10(19)8-9(14(2)11(16)20)13-5-15(8)4-7(12)18/h5,8H,3-4H2,1-2H3,(H-,12,18)/p+1
InChIKeyHEPHIMMBHVWMQC-UHFFFAOYSA-O
MW280.26 g/mol
LogP-2.22
Rot. Bonds4

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

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide (PubChem CID 139269499) has the molecular formula C11H14N5O4+ and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
PubChem CID139269499
Molecular FormulaC11H14N5O4+
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCC(=O)CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C11H13N5O4/c1-6(17)3-16-10(19)8-9(14(2)11(16)20)13-5-15(8)4-7(12)18/h5,8H,3-4H2,1-2H3,(H-,12,18)/p+1
InChIKeyHEPHIMMBHVWMQC-UHFFFAOYSA-O
XLogP-2.22
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-2.22
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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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269530
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 58099827

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide (CID 139269499) is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide is CC(=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-oxopropyl)-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is HEPHIMMBHVWMQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N5O4/c1-6(17)3-16-10(19)8-9(14(2)11(16)20)13-5-15(8)4-7(12)18/h5,8H,3-4H2,1-2H3,(H-,12,18)/p+1.
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide?
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 280.26 g/mol, XLogP of -2.22, 4 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-oxopropyl)-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 139269499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).