C39H37N5o7 adenosine, N-benzoyl-5'-o- [bis (4-methovhyPhenyl) fenylmethyl] -2'- methyl- (9ci, aci) featured image

C39H37N5o7 adenosine, N-benzoyl-5'-o- [bis (4-methovyphenyl) fenylmethyl] -2'- methyl- (9ci, aci)

Basisynformaasje:

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Produkt detail

Produkt tags

Fysike eigenskippen

Kaai fysike eigenskippen	Wearde	Betingst
Molekulêr gewicht	687.74	-
Tichtheid (foarsizze)	1.32 ± 0,1 g / cm3	Temp: 20 ° C; Parse: 760 Torr
PKA (foarsizze)	7,87 ± 0.43	Meast Acidic Temp: 25 ° C

Oare nammen en identifisearders

Canonical Smiles O = c (NC1 = nc = nc = c1n = cn2c3oc (cc = c = c = c = c (c6) c = c (c6) c = c (o) c (o) c3-c3oC) c = c6) c = c6 =
Isomeryske glimkes
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
Inchi
Inchi = 1s / c39h37n5o7 / c1-47-29-14-27 (15-19-29) 39 (26-19-8-5-9-13-26.28-16-20-30 (48-22-31-3-17-28) 50-22-31-33 (45) 34 (49-3) 38 (49-3) 31) 44-24-42-32-35 (40-23-41-36 (32) 44) 43) 43) 43-6-6-11-6-11-4.31,31,33,38,38,38,38,38,82, (h, 40,41,43,46) / T31-, 33-,
34-, 38- / M1 / S1
Inchi-kaai
SARHDAQOZNKZCC-CJOGOSRCSA-N
1 oare namme foar dizze substansje
N-benzoyl-5'-o- [bis (4-methovyphenyl) fenylmethyl] -2'-o-methyledenosine (ACI)

Eksperimintele spektra

Spectra te krijen
1h nmr
13C NMR
Mis

Foarsichtich eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Densheid
Lipinski
Struktuer relatearre

Biologysk

Besit	Wearde	Betingst	Boarne
Bioconcentration Factor	47800	pH 1; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	1.63 x 105	pH 2; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	2.16 x 105	pH 3; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	2.23 x 105	pH 4; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	2.23 x 105	pH 5; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	2.18 x 105	pH 6; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	1.79 x 105	pH 7; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	64900	pH 8; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	10600	pH 9; Temp: 25 ° C	(1) ACD
Bioconcentration Factor	3110	pH 10; Temp: 25 ° C	(1) ACD

Gemysk

Besit	Wearde	Betingst	Boarne
Koc	50200	pH 1; Temp: 25 ° C	(1) ACD
Koc	1.71 x 105	pH 2; Temp: 25 ° C	(1) ACD
Koc	2.26 x 105	pH 3; Temp: 25 ° C	(1) ACD
Koc	2.34 x 105	pH 4; Temp: 25 ° C	(1) ACD
Koc	2.34 x 105	pH 5; Temp: 25 ° C	(1) ACD
Koc	2.29 x 105	pH 6; Temp: 25 ° C	(1) ACD
Koc	1.88 x 105	pH 7; Temp: 25 ° C	(1) ACD

Besit	Wearde	Betingst	Boarne
Koc	68000	pH 8; Temp: 25 ° C	(1) ACD
Koc	11200	pH 9; Temp: 25 ° C	(1) ACD
Koc	3260	pH 10; Temp: 25 ° C	(1) ACD
Logd	6.67	pH 1; Temp: 25 ° C	(1) ACD
Logd	7.21	pH 2; Temp: 25 ° C	(1) ACD
Logd	7.33	pH 3; Temp: 25 ° C	(1) ACD
Logd	7.34	pH 4; Temp: 25 ° C	(1) ACD
Logd	7.34	pH 5; Temp: 25 ° C	(1) ACD
Logd	7.33	pH 6; Temp: 25 ° C	(1) ACD
Logd	7.25	pH 7; Temp: 25 ° C	(1) ACD
Logd	6.80	pH 8; Temp: 25 ° C	(1) ACD
Logd	6.02	pH 9; Temp: 25 ° C	(1) ACD
Logd	5.49	pH 10; Temp: 25 ° C	(1) ACD
Logp	7.344 ± 0.723	Temp: 25 ° C	(1) ACD
Massa intrinsike oplosmiddel	2,7 x 10-6 G / L	Temp: 25 ° C	(1) ACD
Massa-oplosberens	1,2 x 10-5 g / l	pH 1; Temp: 25 ° C	(1) ACD
Massa-oplosberens	3,7 x 10-6 g / l	pH 2; Temp: 25 ° C	(1) ACD
Massa-oplosberens	2,8 x 10-6 G / L	pH 3; Temp: 25 ° C	(1) ACD
Massa-oplosberens	2,8 x 10-6 G / L	pH 4; Temp: 25 ° C	(1) ACD
Massa-oplosberens	2,8 x 10-6 G / L	pH 5; Temp: 25 ° C	(1) ACD
Massa-oplosberens	2,8 x 10-6 G / L	pH 6; Temp: 25 ° C	(1) ACD
Massa-oplosberens	3.4 x 10-6 g / L	pH 7; Temp: 25 ° C	(1) ACD
Massa-oplosberens	9,6 x 10-6 g / l	pH 8; Temp: 25 ° C	(1) ACD
Massa-oplosberens	5,7 x 10-5 g / l	pH 9; Temp: 25 ° C	(1) ACD
Massa-oplosberens	1.9 x 10-4 g / l	pH 10; Temp: 25 ° C	(1) ACD
Massa-oplosberens	3.4 x 10-6 g / L	Unbuffered wetter Ph 7.00; Temp: 25 ° C	(1) ACD
Molêre yntrinsike oplosmiddel	3,9 x 10-9 mol / l	Temp: 25 ° C	(1) ACD
Milarlabiliteit	1,8 x 10-8 Mol / L	pH 1; Temp: 25 ° C	(1) ACD
Milarlabiliteit	5,4 x 10-9 Mol / L	pH 2; Temp: 25 ° C	(1) ACD
Milarlabiliteit	4.1 x 10-9 Mol / L	pH 3; Temp: 25 ° C	(1) ACD
Milarlabiliteit	4.0 x 10-9 Mol / L	pH 4; Temp: 25 ° C	(1) ACD
Milarlabiliteit	4.0 x 10-9 Mol / L	pH 5; Temp: 25 ° C	(1) ACD

Besit	Wearde	Betingst	Boarne
Milarlabiliteit	4.0 x 10-9 Mol / L	pH 6; Temp: 25 ° C	(1) ACD
Milarlabiliteit	4.9 x 10-9 mol / L	pH 7; Temp: 25 ° C	(1) ACD
Milarlabiliteit	1,4 x 10-8 Mol / L	pH 8; Temp: 25 ° C	(1) ACD
Milarlabiliteit	8.3 x 10-8 mol / l	pH 9; Temp: 25 ° C	(1) ACD
Milarlabiliteit	2,8 x 10-7 Mol / L	pH 10; Temp: 25 ° C	(1) ACD
Milarlabiliteit	4.9 x 10-9 mol / L	Unbuffered wetter Ph 7.00; Temp: 25 ° C	(1) ACD
Molekulêr gewicht	687.74
pka	7,87 ± 0.43	Meast Acidic Temp: 25 ° C	(1) ACD
pka	1.39 ± 0.10	Meast basic temp: 25 ° C	(1) ACD

Densheid

Besit	Wearde	Betingst	Boarne
Densheid	1.32 ± 0,1 g / cm3	Temp: 20 ° C; Parse: 760 Torr	(1) ACD
Molar volume	518,5 ± 7,0 cm3 / mol	Temp: 20 ° C; Parse: 760 Torr	(1) ACD

Lipinski

Besit	Wearde	Betingst	Boarne
Frij rotatbere bonnen	12		(1) ACD
H akseptearders	12		(1) ACD
H Donors	2		(1) ACD
H Donor / akseptearje SUM	14		(1) ACD
Logp	7.344 ± 0.723	Temp: 25 ° C	(1) ACD
Molekulêr gewicht	687.74