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

C17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H302,

Basic Information:

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Product Detail

Product Tags

Corporalis proprietatibus

Key Physical Properties	Precium	Conditio
M. Pondus	371.35	-
Liquefactio Point (Experimentalis)	152 °C	-
Densitas (Predicted)	1.70±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicta)	7.87±0.43	Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI 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/c236-10-12(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 Alia nomina huic substantiae
Benzamide, N(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine

Experimentalis Properties

Properties praesto

Scelerisque

Scelerisque

Property	Precium	Conditio	Source
Liquefactio Point	152 °C	(1) IC

(1) Gopalakrishnan, Vidhya; Acta Academiae Scientiarum Hungaricae, Chemical Sciences, (1989), 101(5), 401-13, CAplus

Spectra Experimentalis

Spectra praesto
1H NMR
13C NMR
Hetero NMR
IR

Praedicta Properties

Properties praesto

Biological

Chemical

Density

Lipinski

Structure Related

Biological

Property	Precium	Conditio	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	Precium	Conditio	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
Missa Solubilitas intrinseca	0.038 g/L	Temp: 25 °C	(1) ACD
Missa Solubilitas	0.22 g/L	pH 1; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.041 g/L	pH 2; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.041 g/L	pH 3; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.041 g/L	pH 4; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.038 g/L	pH 5; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.041 g/L	pH 6; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.041 g/L	pH 7; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.089 g/L	pH 8; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.48 g/L	pH 9; Temp: 25 °C	(1) ACD
Missa Solubilitas	2.2 g/L	pH 10; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
Missa Solubilitas	0.041 g/L	Aquam non gratuitam pH 5.93; Temp: 25 °C	(1) ACD
Molares Intrinsicas Solubility	1.0 x 10-4 mol/L	Temp: 25 °C	(1) ACD
Molares Solubility	5.8 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molares Solubility	1.5 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molares Solubility	1.1 x 10-4 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molares Solubility	1.1 x 10-4 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molares Solubility	1.0 x 10-4 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molares Solubility	1.1 x 10-4 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molares Solubility	1.2 x 10-4 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molares Solubility	2.4 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molares Solubility	1.3 x 10-3 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molares Solubility	6.0 x 10-3 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molares Solubility	1.1 x 10-4 mol/L	Aquam non gratuitam pH 5.93; Temp: 25 °C	(1) ACD
M. Pondus	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	Precium	Conditio	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	Precium	Conditio	Source
Sponte rotatable vincula	6		(1) ACD
H. Acceptores	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
M. Pondus	371.35

Structure Related

Property	Precium	Conditio	Source
Superficies Polar Area	143 A2	(1) ACD

Praedicta Spectra

Spectra praesto
1H NMR
13C NMR

GHS Hazard Statements

Code	Aleam Statement	Source
H333	Sit nocivum, si haustus	Peritus Curated
H303	Nocet si absorptus sit	Peritus Curated
H302	Noxia absorptus	Europaeae Chemical Agency (ECHA) Classificationis & Labelling Inventarium - notificationes classificationes et labellas - notificationes frequentissimas, Europaeae Chemical Agency (ECHA) Classification & Labelling Inventarium - notificata classificatione et labella - gravissimas notificationes

Regulatory Information

Regulatory List: SPATIUM, TCSI

Negotia secretioresque Information: Public

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