N-(9-acetyl-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide

• ChemBase ID: 150863
• Molecular Formular: C9H9N5O3
• Molecular Mass: 235.19946
• Monoisotopic Mass: 235.07053917
• SMILES: CC(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)C(=O)C
• Canonical SMILES: CC(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)C(=O)C
• InChI: InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)
• InChIKey: GILZZWCROUGLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9-acetyl-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide
• IUPAC Traditional name: N-(9-acetyl-6-oxo-1H-purin-2-yl)acetamide
• Synonyms: N2,9-Diacetylguanine; N(2),9-Diacetylguanine; N-(9-Acetyl-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide; 2,3-O-(1-Methylethylidene)-D-Ribofuranose-1,5-diacetate; 1,5-Di-O-acetyl-2,3-isopropylidene-D-ribose; N2,9-二乙酰鸟嘌呤; N(2),9-二乙酰鸟嘌呤

Database IDs

• CAS Number: 141979-56-8; 3056-33-5
• EC Number: 221-287-0
• MDL Number: MFCD00142116
• PubChem SID: 24863526; 162245023
• PubChem CID: 76461

CALCULATED PROPERTIES

• Acid pKa: 8.953054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8951519
• LogD (pH = 7.4): -1.9056197
• Log P: -1.8950163
• Molar Refractivity: 56.7389 cm^3
• Polarizability: 20.658482 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Thick Oil
• Melting Point: 284-286°C; 285 °C(lit.)
• Boiling Point: 119°C@0.1mmHg

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H9N5O3

DETAILS

Sigma Aldrich - 377899

Packaging
5, 25 g in glass bottle