C50H58N7O9P adenósín, N-benzóýl-5 ′ -O- [bis (4-metoxýfenýl) fenýlmetýl] -2 ′-O- (2-metoxýetýl)-, 3 ′-[2-cyanoethyl N, N-bis (1-metýl) fosfóramídít] (ACI) sem var með myndun (1-metýl) fosfóramídít] (Aci).

C50H58N7O9P adenósín, N-benzóýl-5 ′ -O- [bis (4-metoxýfenýl) fenýlmetýl] -2 ′-O- (2-metoxýetýl)-, 3 ′-[2-cýanóetýl N, N-bis (1-metýl) fosfóramídít] (Aci)

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Efni smáatriði

CAS skrásetningarnúmer

251647-53-7

H302

Lykilatriði eðlisfræðilegra eiginleika	Gildi	Ástand
Mólmassa	932.01	-
PKA (spáð)	7,87 ± 0,43	Sýrtasta temp: 25 ° C

Önnur nöfn og auðkenni

Canonical bros

N#CCCOP (OC1C (OC (N2C = NC = 3C (= NC = NC32) NC (= O) C = 4C = CC = CC4) C1OCCOC) COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7) N (C) C) C) C) C) C) C (C (C (OC) C = C7) N (C) C (C) C (C)

Isomicer bros

C (OC [C @@ H] 1 [C @@ H] (OP (N (C (C) C) C (C) C) OCCC#N) [C @@ H] (OCCOC) [C @@ H] (O1) 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

Tommur

Inchi = 1s/C50H58N7O9P/C1-34 (2) 57 (35 (3) 4) 67 (64-28-14-27-51) 66-44-42 (31-63-50 (37-17-12-9-13-18-37,38-19-23-40 (60-6) 24-20-38) 3 9-21-25-41 (61-7) 26-22-39) 65-49 (45 (44) 62-30-29-59-5) 56-33-54-43-46 (52-32-53-47 (43) 56) 55-48 (58) 36-15-10-8-8-11-16-36/H8-13 32-35,42,44-45,49H, 14,28-31H2,1-7H3, (H, 52,53,55,58)/T42-, 44-, 45-, 49-, 67?/M1/S1

Inchi lykill

VPByBQBHlyrlHg-Hdmawcrfsa-n

16 önnur nöfn fyrir þetta efni

Adenósín,N-benzoyl -5 ′ -O-[bis (4-metoxýfenýl) fenýlmetýl] -2 ′-O-(2-metoxýetýl)-, 3 ′-[2-cyanoethyl bis (1-metýletýl)

fosfóramídít] (9ci); 16: PN: US20030211606 Page: 19 krafist röð; 16: PN: US20030212017 Page: 20 krafist röð; 17: PN: US20040005569 Bls: 22 kröfur um röð; 19: PN: US20040006030 Page: 23 krafist röð; 19: PN: US20040014047

Síða: 21 krafist röð; 19: PN: US20040014049 Bls: 21 krafist röð; 20: PN: US20040005570 Page: 20 krafist

röð; 20: PN: US20040014048 Page: 21 krafist röð; 20: PN: US20040014050 Page: 20 krafist röð; 21: Pn: U.

S20040005565 Page: 17- 22 krafist röð; 21: PN: US20040014051 Bls: 23 kröfur um röð; 22: PN: US20040014699 Bls: 20 krafist röð; 23: PN: US20040006029 Bls: 23 kröfur um röð; 23: PN: WO03106645 Bls: 73 Kröfur röð; 94: P N: US20040005707 Page: 20 krafist röð

Tilrauna litróf

Litróf í boði
1 klst. NMR
13 C nmr
Hetero nmr

Spáð eiginleikum

Eignir í boði
Líffræðileg
Efni
Lipinski
Uppbygging tengd

Líffræðileg

Eign	Gildi	Ástand	Uppspretta
Bioconcentration Factor	2680	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	71500	pH 2; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	7,21 x 105	Ph 3; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	1,00 x 106	pH 4; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	1,00 x 106	pH 5; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	1,00 x 106	pH 6; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	1,00 x 106	pH 7; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	8.48 x 105	pH 8; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	1,39 x 105	pH 9; Temp: 25 ° C.	(1) ACD
Bioconcentration Factor	40300	pH 10; Temp: 25 ° C.	(1) ACD

Efni

Eign	Gildi	Ástand	Uppspretta
KOC	1360	pH 1; Temp: 25 ° C.	(1) ACD
KOC	36300	pH 2; Temp: 25 ° C.	(1) ACD
KOC	3,66 x 105	Ph 3; Temp: 25 ° C.	(1) ACD
KOC	1,13 x 106	pH 4; Temp: 25 ° C.	(1) ACD

Eign	Gildi	Ástand	Uppspretta
KOC	1,42 x 106	pH 5; Temp: 25 ° C.	(1) ACD
KOC	1,42 x 106	pH 6; Temp: 25 ° C.	(1) ACD
KOC	1,17 x 106	pH 7; Temp: 25 ° C.	(1) ACD
KOC	4,30 x 105	pH 8; Temp: 25 ° C.	(1) ACD
KOC	70800	pH 9; Temp: 25 ° C.	(1) ACD
KOC	20500	pH 10; Temp: 25 ° C.	(1) ACD
logd	5.77	pH 1; Temp: 25 ° C.	(1) ACD
logd	7.20	pH 2; Temp: 25 ° C.	(1) ACD
logd	8.20	Ph 3; Temp: 25 ° C.	(1) ACD
logd	8.69	pH 4; Temp: 25 ° C.	(1) ACD
logd	8.79	pH 5; Temp: 25 ° C.	(1) ACD
logd	8.79	pH 6; Temp: 25 ° C.	(1) ACD
logd	8.71	pH 7; Temp: 25 ° C.	(1) ACD
logd	8.27	pH 8; Temp: 25 ° C.	(1) ACD
logd	7.49	pH 9; Temp: 25 ° C.	(1) ACD
logd	6,95	pH 10; Temp: 25 ° C.	(1) ACD
logp	8,803 ± 0,766	Temp: 25 ° C.	(1) ACD
Massa eðlislægni	5,4 x 10-5 g/l	Temp: 25 ° C.	(1) ACD
Massa leysni	0,051 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Massa leysni	1,9 x 10-3 g/l	pH 2; Temp: 25 ° C.	(1) ACD
Massa leysni	1,9 x 10-4 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Massa leysni	6,0 x 10-5 g/l	pH 4; Temp: 25 ° C.	(1) ACD
Massa leysni	4,8 x 10-5 g/l	pH 5; Temp: 25 ° C.	(1) ACD
Massa leysni	4,8 x 10-5 g/l	pH 6; Temp: 25 ° C.	(1) ACD
Massa leysni	5,8 x 10-5 g/l	pH 7; Temp: 25 ° C.	(1) ACD
Massa leysni	1,6 x 10-4 g/l	pH 8; Temp: 25 ° C.	(1) ACD
Massa leysni	9,3 x 10-4 g/l	pH 9; Temp: 25 ° C.	(1) ACD
Massa leysni	3,6 x 10-3 g/l	pH 10; Temp: 25 ° C.	(1) ACD
Massa leysni	5,7 x 10-5 g/l	Óbifað vatn pH 6,97; Temp: 25 ° C.	(1) ACD
Molar innri leysni	5,8 x 10-8 mól/l	Temp: 25 ° C.	(1) ACD
Molar leysni	5,5 x 10-5 mól/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar leysni	2,0 x 10-6 mól/l	pH 2; Temp: 25 ° C.	(1) ACD

Eign	Gildi	Ástand	Uppspretta
Molar leysni	2,0 x 10-7 mól/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar leysni	6,4 x 10-8 mól/l	pH 4; Temp: 25 ° C.	(1) ACD
Molar leysni	5,1 x 10-8 mól/l	pH 5; Temp: 25 ° C.	(1) ACD
Molar leysni	5,1 x 10-8 mól/l	pH 6; Temp: 25 ° C.	(1) ACD
Molar leysni	6,2 x 10-8 mól/l	pH 7; Temp: 25 ° C.	(1) ACD
Molar leysni	1,7 x 10-7 mól/l	pH 8; Temp: 25 ° C.	(1) ACD
Molar leysni	1,0 x 10-6 mól/l	pH 9; Temp: 25 ° C.	(1) ACD
Molar leysni	3,9 x 10-6 mól/l	pH 10; Temp: 25 ° C.	(1) ACD
Molar leysni	6,1 x 10-8 mól/l	Óbifað vatn pH 6,97; Temp: 25 ° C.	(1) ACD
Mólmassa	932.01
PKA	7,87 ± 0,43	Sýrtasta temp: 25 ° C	(1) ACD
PKA	3,45 ± 0,70	Grundvöllurinn: 25 ° C	(1) ACD

Lipinski

Eign	Gildi	Ástand	Uppspretta
Frjálslega snúningsbönd	22		(1) ACD
H samþykki	16		(1) ACD
H styrktaraðilar	1		(1) ACD
H gjafa/samþykki fjárhæð	17		(1) ACD
logp	8,803 ± 0,766	Temp: 25 ° C.	(1) ACD
Mólmassa	932.01