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141979-56-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:150863 http://www.chembase.cn/molecule-150863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
141979-56-8
3056-33-5
EC Number
221-287-0
MDL Number
MFCD00142116
PubChem SID
162245023
24863526
PubChem CID
76461

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.953054  H Acceptors
H Donor LogD (pH = 5.5) -1.8951519 
LogD (pH = 7.4) -1.9056197  Log P -1.8950163 
Molar Refractivity 56.7389 cm3 Polarizability 20.658482 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Colourless Thick Oil expand Show data source
Melting Point
284-286°C expand Show data source
285 °C(lit.) expand Show data source
Boiling Point
119°C@0.1mmHg expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H9N5O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 377899 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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