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

C9H15N6O4+ — CID 75098501

IUPAC2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate
SMILESCN1C(=O)N(CC(=O)NN)C(=O)C2C1=NC=[N+]2C.O
InChIInChI=1S/C9H12N6O3.H2O/c1-13-4-11-7-6(13)8(17)15(3-5(16)12-10)9(18)14(7)2;/h4,6H,3,10H2,1-2H3;1H2/p+1
InChIKeyFNADPBDZNYBJKF-UHFFFAOYSA-O
MW271.26 g/mol
LogP-3.50
Rot. Bonds2

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

2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate (PubChem CID 75098501) has the molecular formula C9H15N6O4+ and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate
PubChem CID75098501
Molecular FormulaC9H15N6O4+
Molecular Weight271.26 g/mol
Exact Mass271.11
IUPAC Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate
SMILESCN1C(=O)N(CC(=O)NN)C(=O)C2C1=NC=[N+]2C.O
InChIInChI=1S/C9H12N6O3.H2O/c1-13-4-11-7-6(13)8(17)15(3-5(16)12-10)9(18)14(7)2;/h4,6H,3,10H2,1-2H3;1H2/p+1
InChIKeyFNADPBDZNYBJKF-UHFFFAOYSA-O
XLogP-3.50
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-3.50
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'}

Analyze 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
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
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
CID 75098502
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
CID 75265117
8-hydrazinyl-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 76197082
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
CID 78202292

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate (CID 75098501) is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate is CN1C(=O)N(CC(=O)NN)C(=O)C2C1=NC=[N+]2C.O.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate?
The InChIKey is FNADPBDZNYBJKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N6O3.H2O/c1-13-4-11-7-6(13)8(17)15(3-5(16)12-10)9(18)14(7)2;/h4,6H,3,10H2,1-2H3;1H2/p+1.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate?
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate has a molecular weight of 271.26 g/mol, XLogP of -3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate is sourced from PubChem (CID 75098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).