C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302

Basic Information:

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Product Detail

Product Tags

Physical properties

Key Physical Properties	Value	Condition
Molecular Weight	371.35	-
Melting Point (Experimental)	152 °C	-
Density (Predicted)	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	7.87±0.43	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeric SMILES O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1
InChI Key
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Other Names for this Substance
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine

Experimental Properties

Properties available

Thermal

Thermal

Property	Value	Condition	Source
Melting Point	152 °C	(1) IC

(1) Gopalakrishnan, Vidhya; Proceedings - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus

Experimental Spectra

Spectra available
1H NMR
13C NMR
Hetero NMR
IR

Predicted Properties

Properties available

Biological

Chemical

Density

Lipinski

Structure Related

Biological

Property	Value	Condition	Source
Bioconcentration Factor	1.0	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.83	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.56	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.67	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.68	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.65	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.37	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.16	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Value	Condition	Source
Koc	12.6	pH 1; Temp: 25 °C	(1) ACD
Koc	48.2	pH 2; Temp: 25 °C	(1) ACD
Koc	67.3	pH 3; Temp: 25 °C	(1) ACD
Koc	70.1	pH 4; Temp: 25 °C	(1) ACD
Koc	70.3	pH 5; Temp: 25 °C	(1) ACD
Koc	69.5	pH 6; Temp: 25 °C	(1) ACD
Koc	62.2	pH 7; Temp: 25 °C	(1) ACD
Koc	30.5	pH 8; Temp: 25 °C	(1) ACD
Koc	5.54	pH 9; Temp: 25 °C	(1) ACD
Koc	1.22	pH 10; Temp: 25 °C	(1) ACD
logD	0.12	pH 1; Temp: 25 °C	(1) ACD
logD	0.70	pH 2; Temp: 25 °C	(1) ACD
logD	0.85	pH 3; Temp: 25 °C	(1) ACD
logD	0.86	pH 4; Temp: 25 °C	(1) ACD
logD	0.87	pH 5; Temp: 25 °C	(1) ACD
logD	0.86	pH 6; Temp: 25 °C	(1) ACD
logD	0.81	pH 7; Temp: 25 °C	(1) ACD
logD	0.50	pH 8; Temp: 25 °C	(1) ACD
logD	-0.24	pH 9; Temp: 25 °C	(1) ACD
logD	-0.89	pH 10; Temp: 25 °C	(1) ACD
logP	0.868±0.577	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0.037 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	0.22 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	0.056 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	0.041 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	0.041 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	0.037 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	0.041 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	0.045 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	0.089 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	0.48 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	2.2 g/L	pH 10; Temp: 25 °C	(1) ACD

Property	Value	Condition	Source
Mass Solubility	0.041 g/L	Unbuffered Water pH 5.93; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	1.0 x 10-4 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	5.8 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	1.5 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-4 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-4 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	1.0 x 10-4 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-4 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	1.2 x 10-4 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	2.4 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	1.3 x 10-3 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	6.0 x 10-3 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-4 mol/L	Unbuffered Water pH 5.93; Temp: 25 °C	(1) ACD
Molecular Weight	371.35
pKa	7.87±0.43	Most Acidic Temp: 25 °C	(1) ACD
pKa	1.39±0.10	Most Basic Temp: 25 °C	(1) ACD

Density

Property	Value	Condition	Source
Density	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	217.3±7.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Value	Condition	Source
Freely Rotatable Bonds	6		(1) ACD
H Acceptors	10		(1) ACD
H Donors	4		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
logP	0.868±0.577	Temp: 25 °C	(1) ACD
Molecular Weight	371.35

Structure Related

Property	Value	Condition	Source
Polar Surface Area	143 A2	(1) ACD

Predicted Spectra

Spectra available
1H NMR
13C NMR

GHS Hazard Statements

Code	Hazard Statement	Source
H333	May be harmful if inhaled	Expert Curated
H303	May be harmful if swallowed	Expert Curated
H302	Harmful if swallowed	European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications

Regulatory Information

Regulatory List: REACH, TCSI

Confidential Business Information: Public

Regulatory Synonyms
Adenosine, N-benzoyl-	REACH, TCSI	-
N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide	REACH	-
N6-Benzoyladenosine	REACH	-