2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide

C9H13N6O3+ — CID 78204475

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide
SMILESCN1C(=O)C2N=C[N+](CC(=O)NN)=C2N(C)C1=O
InChIInChI=1S/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)11-4-15(7)3-5(16)12-10/h4,6H,3,10H2,1-2H3/p+1
InChIKeyODNDZVGRAYOHNP-UHFFFAOYSA-O
MW253.24 g/mol
LogP-2.68
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide

2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide (PubChem CID 78204475) has the molecular formula C9H13N6O3+ and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide
PubChem CID78204475
Molecular FormulaC9H13N6O3+
Molecular Weight253.24 g/mol
Exact Mass253.10
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide
SMILESCN1C(=O)C2N=C[N+](CC(=O)NN)=C2N(C)C1=O
InChIInChI=1S/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)11-4-15(7)3-5(16)12-10/h4,6H,3,10H2,1-2H3/p+1
InChIKeyODNDZVGRAYOHNP-UHFFFAOYSA-O
XLogP-2.68
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-propyl-5H-purine-2,6-dione
CID 152743147
7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71304003
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetohydrazide
CID 71651412
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036
8-Ethyl-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738040
2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide
CID 73327618
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide
CID 73327619
2-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl]guanidine
CID 73729840
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate
CID 75098501
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide
CID 75098502
2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide
CID 75117440
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
CID 75265117

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide (CID 78204475) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide is CN1C(=O)C2N=C[N+](CC(=O)NN)=C2N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide?
The InChIKey is ODNDZVGRAYOHNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N6O3/c1-13-7-6(8(17)14(2)9(13)18)11-4-15(7)3-5(16)12-10/h4,6H,3,10H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide has a molecular weight of 253.24 g/mol, XLogP of -2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide is sourced from PubChem (CID 78204475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).