C53H66N7O8PSI CAS nr.: 104992-55-4 adenósín, N-bensóóýl-5 ′ -O- [Bis (4-metoxýfenýl) fenýlmetýl] -2 ′-O- [(1,1-dímetýletýl) dimetýlsýl]-, 3 ′-[2-cyanoethýl N, N-Bis (1- Metýletýl) fosfóramídít] (ACI)
CAS skrásetningarnúmer
104992-55-4
Lykilatriði eðlisfræðilegra eiginleika | Gildi | Ástand |
Mólmassa | 988.19 | - |
PKA (spáð) | 7,87 ± 0,43 | Sýrtasta temp: 25 ° C |
Canonical bros
N#CCCOP (OC1C (OC (N2C = NC = 3C (= NC = NC32) NC (= O) C = 4C = CC = CC4) C1O [SI] (C) (C) C (C) (C) C) COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = = = = C7 = C7 = C7 = C7 = C7 = CC = C (OC) C = C7) N (C (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] (o [si] (c (c) (c) c) (c) c) [c @@ h] (o1) n2c = 3c (n = c2) = c (nc (= o) c4 = cc = c = C4) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Tommur
Inchi = 1s/C53H66N7O8PSI/C1-36 (2) 60 (37 (3) 4) 69 (65-32-18-31-54) 67-46-44 (33-64-53 (39-21-16-13-17-22-39,40-23-27-42 (62-8) 28-24-40 ) 41-25-29-43 (63-9) 30-26-41) 66-51 (47 (46) 68-70 (10,11) 52 (5,6) 7) 59-35-57-45-48 (55-34-56-49 (45) 59) 58-50 (61) 38-19-12-15-15-20-38/H1 2-17,19-30,34-37,44,46-47,51 klst
Inchi lykill
Ffxhncnnhasxct-rfmfgjhusa-n
1 annað nafn fyrir þetta efni
Adenósín,N-benzoyl -5 ′ -O-[bis (4-metoxýfenýl) fenýlmetýl] -2 ′-O- [(1,1-dímetýletýl) dímetýlsilýl]-, 3 ′- [2-cyanoethyl bis (1- metýletýl) fosfóramídít] (9ci)
Litróf í boði
Messa
Eignir í boði
Líffræðileg
Efni
Lipinski
Uppbygging tengd
Eign | Gildi | Ástand | Uppspretta |
Bioconcentration Factor | 5,50 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 1,00 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 1,00 x 106 | 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 | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 1,00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 1,00 x 106 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Eign | Gildi | Ástand | Uppspretta |
KOC | 61500 | pH 1; Temp: 25 ° C. | (1) ACD |
KOC | 1,64 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | Ph 3; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | pH 4; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | pH 5; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | pH 6; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | pH 7; Temp: 25 ° C. | (1) ACD |
KOC | 1,00 x 107 | pH 8; Temp: 25 ° C. | (1) ACD |
KOC | 3,20 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
Eign | Gildi | Ástand | Uppspretta |
KOC | 9.24 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
logd | 8.81 | pH 1; Temp: 25 ° C. | (1) ACD |
logd | 10.24 | pH 2; Temp: 25 ° C. | (1) ACD |
logd | 11.24 | Ph 3; Temp: 25 ° C. | (1) ACD |
logd | 11.73 | pH 4; Temp: 25 ° C. | (1) ACD |
logd | 11.83 | pH 5; Temp: 25 ° C. | (1) ACD |
logd | 11.83 | pH 6; Temp: 25 ° C. | (1) ACD |
logd | 11.75 | pH 7; Temp: 25 ° C. | (1) ACD |
logd | 11.31 | pH 8; Temp: 25 ° C. | (1) ACD |
logd | 10.53 | pH 9; Temp: 25 ° C. | (1) ACD |
logd | 9.99 | pH 10; Temp: 25 ° C. | (1) ACD |
logp | 11.845 ± 0,715 | Temp: 25 ° C. | (1) ACD |
Massa eðlislægni | 1,2 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
Massa leysni | 3,5 x 10-3 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Massa leysni | 1,1 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
Massa leysni | 9,9 x 10-6 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Massa leysni | 3,4 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
Massa leysni | 2,7 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
Massa leysni | 2,7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
Massa leysni | 3,2 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
Massa leysni | 8,9 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
Massa leysni | 6,3 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Massa leysni | 4,2 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Massa leysni | 3,2 x 10-6 g/l | Óbifað vatn pH 7,00; Temp: 25 ° C. | (1) ACD |
Molar innri leysni | 1,2 x 10-8 mól/l | Temp: 25 ° C. | (1) ACD |
Molar leysni | 3,5 x 10-6 mól/l | pH 1; Temp: 25 ° C. | (1) ACD |
Molar leysni | 1,1 x 10-7 mól/l | pH 2; Temp: 25 ° C. | (1) ACD |
Molar leysni | 1,0 x 10-8 mól/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Molar leysni | 3,4 x 10-9 mól/l | pH 4; Temp: 25 ° C. | (1) ACD |
Molar leysni | 2,7 x 10-9 mól/l | pH 5; Temp: 25 ° C. | (1) ACD |
Molar leysni | 2,7 x 10-9 mól/l | pH 6; Temp: 25 ° C. | (1) ACD |
Molar leysni | 3,2 x 10-9 mól/l | pH 7; Temp: 25 ° C. | (1) ACD |
Eign | Gildi | Ástand | Uppspretta |
Molar leysni | 9,0 x 10-9 mól/l | pH 8; Temp: 25 ° C. | (1) ACD |
Molar leysni | 6,4 x 10-8 mól/l | pH 9; Temp: 25 ° C. | (1) ACD |
Molar leysni | 4,2 x 10-7 mól/l | pH 10; Temp: 25 ° C. | (1) ACD |
Molar leysni | 3,2 x 10-9 mól/l | Óbifað vatn pH 7,00; Temp: 25 ° C. | (1) ACD |
Mólmassa | 988.19 | ||
PKA | 7,87 ± 0,43 | Sýrtasta temp: 25 ° C | (1) ACD |
PKA | 3,45 ± 0,70 | Grundvöllurinn: 25 ° C | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Eign | Gildi | Ástand | Uppspretta |
Frjálslega snúningsbönd | 21 | (1) ACD | |
H samþykki | 15 | (1) ACD | |
H styrktaraðilar | 1 | (1) ACD | |
H gjafa/samþykki fjárhæð | 16 | (1) ACD | |
logp | 11.845 ± 0,715 | Temp: 25 ° C. | (1) ACD |
Mólmassa | 988.19 |
Eign | Gildi | SKILYRÐI |
Polar yfirborð | 178 A2 | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Advanced Chemistry Development (ACD/Labs) hugbúnaður V11.02 (© 1994-2023 ACD/Labs)
Litróf í boði
1 klst. NMR
13 C nmr