2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide

C13H20N7O3+ — CID 74710474

IUPAC2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCNCC3)N2CC(N)=O)N(C)C1=O
InChIInChI=1S/C13H19N7O3/c1-17-10-9(11(22)18(2)13(17)23)20(7-8(14)21)12(16-10)19-5-3-15-4-6-19/h9,15H,3-7H2,1-2H3,(H-,14,21)/p+1
InChIKeyFXROJXWAYFDOTN-UHFFFAOYSA-O
MW322.35 g/mol
LogP-2.95
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide

2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide (PubChem CID 74710474) has the molecular formula C13H20N7O3+ and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide
PubChem CID74710474
Molecular FormulaC13H20N7O3+
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCNCC3)N2CC(N)=O)N(C)C1=O
InChIInChI=1S/C13H19N7O3/c1-17-10-9(11(22)18(2)13(17)23)20(7-8(14)21)12(16-10)19-5-3-15-4-6-19/h9,15H,3-7H2,1-2H3,(H-,14,21)/p+1
InChIKeyFXROJXWAYFDOTN-UHFFFAOYSA-O
XLogP-2.95
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-2.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide with MolForge

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Launch Full Analysis

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
(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
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
(6R)-2-amino-6-(aminomethyl)-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 124222454
(6R)-2-amino-6-methyl-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 135393520

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide (CID 74710474) is 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide is CN1C(=O)C2C(=NC(=[N+]3CCNCC3)N2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide?
The InChIKey is FXROJXWAYFDOTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N7O3/c1-17-10-9(11(22)18(2)13(17)23)20(7-8(14)21)12(16-10)19-5-3-15-4-6-19/h9,15H,3-7H2,1-2H3,(H-,14,21)/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide has a molecular weight of 322.35 g/mol, XLogP of -2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ium-1-ylidene-5H-purin-7-yl)acetamide is sourced from PubChem (CID 74710474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).