C47H51FN7O7P adenosino, N-benzoyl-5 ′ -O- [BIS (4-metoxifenil) fenilmetil] -2 ′-Deoxy-2 ′ -fluoro-, 3 ′-[2-cianoethyl N, N-bisme (1-Me) (2-cianoethyl N, N-bisme (1-Me) (1-Me-me-m (2-cianoethyl N, N-bisme (1-Me) (1-Me (1-Me) (1-Me-me-meza (1-Me) (1-Me-me-meza (1-Me) (1-Me (2-cianoetil N, n-bisme (1-Me (1-Me) (1-Me (1-Me) (1-Me-me-m (1-melyly (1-Me) (1-Me (1-Me) (1-Me-metro.

C47H51FN7O7P adenosino, N-benzoyl-5 ′ -O- [BIS (4-metoxifenil) fenilmetil] -2 ′-Deoxy-2 ′ -fluoro-, 3 ′-[2-cianoethyl N, N-bismethylethylethylethylethylethyy (2-cianoethyl N, N-bismethylethylethylethylethylethylethylethyly (2-cianoethyl N, n-bismethylethylethylethylethyly (1-cianoethyl N, n-bismethylethylethyly (1-methylethylethyly (2-cianoethyl.

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Produkta Detalo

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Detalo de Substanco

CAS -registra numero

136834-22-5

Ŝlosilaj fizikaj ecoj	Valoro	Kondiĉo
Molekula pezo	875.92	-
PKA (antaŭdirita)	7,87 ± 0,43	Plej acida temp: 25 ° C

Aliaj nomoj kaj identigiloj

Kanonikaj ridetoj

N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4) N5C = NC = 6C (= NC = NC65) NC (C) NC (C) NC (C) NC (C) NC (C) NC (C) NC (C) NC (C =

Izomeraj ridetoj

C (OC [C @@ H] 1 [C @@ H] (OP (N (C (C) C) C (C) C) OCCC#N) [C @@ H] (F) [C @@ H] (O1) N2C = 3C (N = C2) = C (NC (= O) C4 = CC = CC = CC = C4) N = CN3 (C4 = CC = CC = CC = C4) N = CN3 (CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC. (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7

Inchi

InChI= 1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56 33-14-9-7-10-15-33) 28-59-47 (34-16-11-8-12-17-34,35-18-22-37 (57-5) 23-19-35) 36-20-24-38 (58-6) 25-21-36/H7-12,14-25,29-32,39-40-40-40-40-40-40-40-40-40-40,14-25,29-39-40,4-40,429-40-40,42,29-40,29,29-40,29-40,29,44-40/H7. 2,46H, 13,27-28H2,1-6H3, (H, 50,51,53,56)/T39-, 40-, 42-, 46-, 63?/M1/S1

Inchi -ŝlosilo

VCCMVPDSLHFCBB-MSIRFHFKSA-N

1 alia nomo por ĉi tiu substanco

Adenosino,N-Benzoyl -5 ′ -O-[bis (4-metoxifenil) fenilmetil] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cianoetil bis (1-metiletil) fosfora amidito] (9CI)

Antaŭdiritaj ecoj

Haveblaj havaĵoj
Biologia
Kemia
Lipinski
Rilata strukturo

Biologia

Posedaĵo	Valoro	Kondiĉo	Fonto
Bioconcentra faktoro	6590	pH 1; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.76 x 105	pH 2; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	pH 3; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	pH 4; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	pH 5; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	pH 6; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	pH 7; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	1.00 x 106	ph 8; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	3.43 x 105	ph 9; Temp: 25 ° C	(1) ACD
Bioconcentra faktoro	99100	pH 10; Temp: 25 ° C	(1) ACD

Kemia

Fonto de Nemovebla Valora Kondiĉo

KOC 2590 ph 1; Temp: 25 ° C (1) ACD

KOC 69100 ph 2; Temp: 25 ° C (1) ACD

KOC 6,96 x 105 pH 3; Temp: 25 ° C (1) ACD

KOC 2.16 x 106 pH 4; Temp: 25 ° C (1) ACD

KOC 2.70 x 106 ph 5; Temp: 25 ° C (1) ACD

KOC 2.71 x 106 pH 6; Temp: 25 ° C (1) ACD

KOC 2.23 x 106 pH 7; Temp: 25 ° C (1) ACD

KOC 8.20 x 105 ph 8; Temp: 25 ° C (1) ACD

KOC 1.35 x 105 ph 9; Temp: 25 ° C (1) ACD

KOC 39000 ph 10; Temp: 25 ° C (1) ACD

logD 6.29 pH 1; Temp: 25 ° C (1) ACD

logD 7.71 pH 2; Temp: 25 ° C (1) ACD

Posedaĵo	Valoro	Kondiĉo	Fonto
logd	8.71	pH 3; Temp: 25 ° C	(1) ACD
logd	9.20	pH 4; Temp: 25 ° C	(1) ACD
logd	9.30	pH 5; Temp: 25 ° C	(1) ACD
logd	9.30	pH 6; Temp: 25 ° C	(1) ACD
logd	9.22	pH 7; Temp: 25 ° C	(1) ACD
logd	8.79	ph 8; Temp: 25 ° C	(1) ACD
logd	8.00	ph 9; Temp: 25 ° C	(1) ACD
logd	7.46	pH 10; Temp: 25 ° C	(1) ACD
logp	9.317 ± 0.714	Temp: 25 ° C	(1) ACD
Masa intrinseka solvebleco	3.4 x 10-6 g/L	Temp: 25 ° C	(1) ACD
Masa solvebleco	3,6 x 10-3 g/l	pH 1; Temp: 25 ° C	(1) ACD
Masa solvebleco	1.3 x 10-4 g/L	pH 2; Temp: 25 ° C	(1) ACD
Masa solvebleco	1.3 x 10-5 g/L	pH 3; Temp: 25 ° C	(1) ACD
Masa solvebleco	4.3 x 10-6 g/L	pH 4; Temp: 25 ° C	(1) ACD
Masa solvebleco	3.4 x 10-6 g/L	pH 5; Temp: 25 ° C	(1) ACD
Masa solvebleco	3.4 x 10-6 g/L	pH 6; Temp: 25 ° C	(1) ACD
Masa solvebleco	4.1 x 10-6 g/L	pH 7; Temp: 25 ° C	(1) ACD
Masa solvebleco	1.1 x 10-5 g/L	ph 8; Temp: 25 ° C	(1) ACD
Masa solvebleco	6.9 x 10-5 g/L	ph 9; Temp: 25 ° C	(1) ACD
Masa solvebleco	2,5 x 10-4 g/L	pH 10; Temp: 25 ° C	(1) ACD
Masa solvebleco	4.1 x 10-6 g/L	Nebuligita akvo pH 7.00; Temp: 25 ° C	(1) ACD
Molara intrinseka solvebleco	3.9 x 10-9 mol/l	Temp: 25 ° C	(1) ACD
Molara solvebleco	4.1 x 10-6 mol/l	pH 1; Temp: 25 ° C	(1) ACD
Molara solvebleco	1,5 x 10-7 mol/l	pH 2; Temp: 25 ° C	(1) ACD
Molara solvebleco	1,5 x 10-8 mol/l	pH 3; Temp: 25 ° C	(1) ACD
Molara solvebleco	4.9 x 10-9 mol/l	pH 4; Temp: 25 ° C	(1) ACD
Molara solvebleco	3.9 x 10-9 mol/l	pH 5; Temp: 25 ° C	(1) ACD
Molara solvebleco	3.9 x 10-9 mol/l	pH 6; Temp: 25 ° C	(1) ACD
Molara solvebleco	4.7 x 10-9 mol/l	pH 7; Temp: 25 ° C	(1) ACD
Molara solvebleco	1.3 x 10-8 mol/l	ph 8; Temp: 25 ° C	(1) ACD
Molara solvebleco	7.9 x 10-8 mol/l	ph 9; Temp: 25 ° C	(1) ACD
Molara solvebleco	2.8 x 10-7 mol/l	pH 10; Temp: 25 ° C	(1) ACD

Posedaĵo	Valoro	Kondiĉo	Fonto
Molara solvebleco	4.7 x 10-9 mol/l	Nebuligita akvo pH 7.00; Temp: 25 ° C	(1) ACD
Molekula pezo	875.92
PKA	7,87 ± 0,43	Plej acida temp: 25 ° C	(1) ACD
PKA	3,45 ± 0,70	Plej Baza Temp: 25 ° C	(1) ACD

Lipinski

Posedaĵo	Valoro	Kondiĉo	Fonto
Libere rotacieblaj ligoj	18		(1) ACD
H Akceptantoj	14		(1) ACD
H Donacantoj	1		(1) ACD
H donacanto/akceptanta sumo	15		(1) ACD
logp	9.317 ± 0.714	Temp: 25 ° C	(1) ACD
Molekula pezo	875.92