2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide

C9H12N5O3+ — CID 78202292

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
SMILESCN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C9H11N5O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4,6H,3H2,1-2H3,(H-,10,15)/p+1
InChIKeyDXHYIAPNELVSRL-UHFFFAOYSA-O
MW238.23 g/mol
LogP-2.18
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide (PubChem CID 78202292) has the molecular formula C9H12N5O3+ and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
PubChem CID78202292
Molecular FormulaC9H12N5O3+
Molecular Weight238.23 g/mol
Exact Mass238.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
SMILESCN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C9H11N5O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4,6H,3H2,1-2H3,(H-,10,15)/p+1
InChIKeyDXHYIAPNELVSRL-UHFFFAOYSA-O
XLogP-2.18
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(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
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(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
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide (CID 78202292) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide is CN1C(=O)C2C(=NC=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The InChIKey is DXHYIAPNELVSRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5O3/c1-12-7-6(8(16)13(2)9(12)17)14(4-11-7)3-5(10)15/h4,6H,3H2,1-2H3,(H-,10,15)/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide has a molecular weight of 238.23 g/mol, XLogP of -2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide is sourced from PubChem (CID 78202292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).