C20H23N5O6 Adenosine, N-benzoyl-2'-O-(2-methoxyethyl)- (9CI, ACI)

Basisynformaasje:

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Produkt Detail

Produkt Tags

Fysike eigenskippen

Key Physical Properties	Wearde	Betingst
Molekulêr gewicht	429.43	-
Tichtheid (foarsein)	1,53±0,1 g/cm3	Temp: 20 °C; Druk: 760 Torr
pKa (foarsein)	13,15±0,70	Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomere SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(NC(=O) )C4=CC=CC=C4)N=CN3
InChI
InChI=1S/C20H23N5O6/c1-29-7-8-30-16-15(27)13(9-26)31-20(16)25-11-23-14-17(21-10-22- 18(14)25)24-19(28)12-5-3-2-4-6-12/h2-6,1 0-11,13,15-16,20,26-27H,7-9H2 ,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChI Key
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Oare nammen foar dizze stof
N-benzoyl-2'-O-(2-methoxyethyl)adenosine (ACI); N6-benzoyl-2'-O-(2-methoxyethyl) adenosine

Eksperimintele Spectra

Spectra beskikber
1H NMR
13C NMR

Foarsein Eigenskippen

Eigenskippen beskikber

Biologysk

Gemysk

Tichtheid

Lipinski

Struktuer Related

Biologysk

Besit	Wearde	Betingst	Boarne
Biokonsintraasjefaktor	3.71	pH 1; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	14.6	pH 2; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	20.9	pH 3; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	21.8	pH 4; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	21.9	pH 5; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	21.8	pH 6; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	21.4	pH 7; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	17.6	pH 8; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	6.52	pH 9; Temp: 25 °C	(1) ACD
Biokonsintraasjefaktor	1.08	pH 10; Temp: 25 °C	(1) ACD

Gemysk

Besit	Wearde	Betingst	Boarne
Koc	53.2	pH 1; Temp: 25 °C	(1) ACD
Koc	210	pH 2; Temp: 25 °C	(1) ACD
Koc	299	pH 3; Temp: 25 °C	(1) ACD
Koc	312	pH 4; Temp: 25 °C	(1) ACD
Koc	314	pH 5; Temp: 25 °C	(1) ACD
Koc	313	pH 6; Temp: 25 °C	(1) ACD
Koc	306	pH 7; Temp: 25 °C	(1) ACD
Koc	253	pH 8; Temp: 25 °C	(1) ACD

Besit	Wearde	Betingst	Boarne
Koc	93,5	pH 9; Temp: 25 °C	(1) ACD
Koc	15.5	pH 10; Temp: 25 °C	(1) ACD
logD	1.30	pH 1; Temp: 25 °C	(1) ACD
logD	1.90	pH 2; Temp: 25 °C	(1) ACD
logD	2.05	pH 3; Temp: 25 °C	(1) ACD
logD	2.07	pH 4; Temp: 25 °C	(1) ACD
logD	2.07	pH 5; Temp: 25 °C	(1) ACD
logD	2.07	pH 6; Temp: 25 °C	(1) ACD
logD	2.06	pH 7; Temp: 25 °C	(1) ACD
logD	1.98	pH 8; Temp: 25 °C	(1) ACD
logD	1.54	pH 9; Temp: 25 °C	(1) ACD
logD	0.76	pH 10; Temp: 25 °C	(1) ACD
logP	2.085±0.689	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	0,030 g/L	Temp: 25 °C	(1) ACD
Massasolubiliteit	0,17 g/L	pH 1; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,0429 g/L	pH 2; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,030 g/L	pH 3; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,029 g/L	pH 4; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,029 g/L	pH 5; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,029 g/L	pH 6; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,029 g/L	pH 7; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,036 g/L	pH 8; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,094 g/L	pH 9; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,60 g/L	pH 10; Temp: 25 °C	(1) ACD
Massasolubiliteit	0,029 g/L	Unbuffered wetter pH 6,38; Temp: 25 °C	(1) ACD
Molêre yntrinsike oplosberens	7,0 x 10-5 mol/L	Temp: 25 °C	(1) ACD
Molêre oplosberens	3,9 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molêre oplosberens	1,00 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molêre oplosberens	7,0 x 10-5 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molêre oplosberens	6,7 x 10-5 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molêre oplosberens	6,7 x 10-5 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molêre oplosberens	6,7 x 10-5 mol/L	pH 6; Temp: 25 °C	(1) ACD

Besit	Wearde	Betingst	Boarne
Molêre oplosberens	6,8 x 10-5 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molêre oplosberens	8,3 x 10-5 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molêre oplosberens	2,2 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molêre oplosberens	1,4 x 10-3 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molêre oplosberens	6,7 x 10-5 mol/L	Unbuffered wetter pH 6,38; Temp: 25 °C	(1) ACD
Molekulêr gewicht	429.43
pKa	13,15±0,70	Meast soere Temp: 25 °C	(1) ACD
pKa	8,80±0,10	Meast Basic Temp: 25 °C	(1) ACD

Tichtheid

Besit	Wearde	Betingst	Boarne
Tichtheid	1,53±0,1 g/cm3	Temp: 20 °C; Druk: 760 Torr	(1) ACD
Molar Volume	280,3±7,0 cm3/mol	Temp: 20 °C; Druk: 760 Torr	(1) ACD

Lipinski

Besit	Wearde	Betingst	Boarne
Frij draaibare obligaasjes	9		(1) ACD
H Aksepteurs	11		(1) ACD
H Donateurs	3		(1) ACD
H Donor / Akseptor Sum	14		(1) ACD
logP	2.085±0.689	Temp: 25 °C	(1) ACD
Molekulêr gewicht	429.43