C44H49N5O7SI adenosine, N-Benzoyl-5′-O-O-[4-methoxyphenyl) phenylmethyl] -2'- [(1,1-dimethylethyl) dimethylsilyl]-(9ci, ACI)
Príomh -airíonna fisiceacha | Luach | Coinníollacha a chur le |
Meáchan móilíneach | 787.98 | - |
Dlús (tuartha) | 1.23 ± 0.1 g/cm3 | TEMP: 20 ° C; Brúigh: 760 Torr |
PKA (tuartha) | 7.87 ± 0.43 | An luas is aigéid: 25 ° C. |
Smiles Canónach
O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3O [Si] (C) C (C) C (C) C = C = C = CC = CC7
Smiles isiméireach
C (OC [c@h] 1o [c@h] ([c@h] (o [si] (c (c) (c) c) (c) c) [c @@ h] 1o) n2c = 3c (n = c2) = c (n (n (n (n C (= o) c4 = cc = cc = c4) n = cn3) (c5 = cc = c (oc) c = c5) (c6 = cc = c (oc) c = c6) c7 = cc = cc = c7
Orlach
Inchi = 1S/C44H49N5O7SI/C1-43 (2,3) 57 (6,7) 56-38-37 (50) 35 (55-42 (38) 49-28-47-36-39 (45-27-46-40 (36) 49) 48-41 (51) 29-14-8-80 (36)) 9) 26-54-44 (30-16-12-9-13-17-30,31-18-22-33 (52-4) 23-19-31) 32-20-24-34 (53-5) 25-21-32/H8-25,27-28,35,37-38,42,50H, 26H2,1-7h3, (H, H, H, H, H, H, H, H, H, H, H, H, H, H, H, H8H2, H, H, H8H2,37-38,42,37, (),).
45,46,48,51)/T35-, 37-, 38-, 42-/M1/S1
Eochair Inchi
Dazigopasnjpcj-gnecsjiwsa-n
2 ainm eile don tsubstaint seo
N-Benzoyl-5′-O-O-[Bis (4-methoxyphenyl) phenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] adenosine (ACI); N6-Benzoyl-5′-O-o-(4,4′- dimethoxytrityl) -2′-o-o-(Tert-Butyldimethylsilyl) adenosine)
Speictrim ar fáil
1H NMR
Hetero NMR
Airíonna atá ar fáil |
Bitheolaíoch |
Ceimiceán |
Dlús |
Lipinski |
A bhaineann le struchtúr |
Bitheolaíoch
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 1; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 2; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 3; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 4; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 5; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 6; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 7; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 8; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 1.00 x 106 | pH 9; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 5.41 x 105 | pH 10; TEMP: 25 ° C. | (1) ACD |
.
Ceimiceán
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
KOC | 2.01 x 106 | pH 1; TEMP: 25 ° C. | (1) ACD |
KOC | 6.87 x 106 | pH 2; TEMP: 25 ° C. | (1) ACD |
KOC | 9.08 x 106 | pH 3; TEMP: 25 ° C. | (1) ACD |
KOC | 9.38 x 106 | pH 4; TEMP: 25 ° C. | (1) ACD |
KOC | 9.39 x 106 | pH 5; TEMP: 25 ° C. | (1) ACD |
KOC | 9.19 x 106 | pH 6; TEMP: 25 ° C. | (1) ACD |
KOC | 7.53 x 106 | pH 7; TEMP: 25 ° C. | (1) ACD |
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
KOC | 2.73 x 106 | pH 8; TEMP: 25 ° C. | (1) ACD |
KOC | 4.48 x 105 | pH 9; TEMP: 25 ° C. | (1) ACD |
KOC | 1.31 x 105 | pH 10; TEMP: 25 ° C. | (1) ACD |
logáil | 9.62 | pH 1; TEMP: 25 ° C. | (1) ACD |
logáil | 10.15 | pH 2; TEMP: 25 ° C. | (1) ACD |
logáil | 10.27 | pH 3; TEMP: 25 ° C. | (1) ACD |
logáil | 10.29 | pH 4; TEMP: 25 ° C. | (1) ACD |
logáil | 10.29 | pH 5; TEMP: 25 ° C. | (1) ACD |
logáil | 10.28 | pH 6; TEMP: 25 ° C. | (1) ACD |
logáil | 10.19 | pH 7; TEMP: 25 ° C. | (1) ACD |
logáil | 9.75 | pH 8; TEMP: 25 ° C. | (1) ACD |
logáil | 8.97 | pH 9; TEMP: 25 ° C. | (1) ACD |
logáil | 8.43 | pH 10; TEMP: 25 ° C. | (1) ACD |
logáil | 10.291 ± 0.708 | TEMP: 25 ° C. | (1) ACD |
Aifreann Intreach intreach | 1.1 x 10-6 g/l | TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 4.8 x 10-6 g/l | pH 1; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.4 x 10-6 g/l | pH 2; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.1 x 10-6 g/l | pH 3; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.0 x 10-6 g/L. | pH 4; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.0 x 10-6 g/L. | pH 5; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.0 x 10-6 g/L. | pH 6; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.3 x 10-6 g/L. | pH 7; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 3.5 x 10-6 g/L. | pH 8; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 2.2 x 10-5 g/l | pH 9; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 7.6 x 10-5 g/l | pH 10; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.3 x 10-6 g/L. | Uisce neamh -mhaolaithe pH 7.00; TEMP: 25 ° C. | (1) ACD |
Intuaslagthacht intreach molar | 1.4 x 10-9 mol/l | TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 6.1 x 10-9 mol/l | pH 1; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-9 mol/l | pH 2; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.4 x 10-9 mol/l | pH 3; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.3 x 10-9 mol/l | pH 4; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.3 x 10-9 mol/l | pH 5; TEMP: 25 ° C. | (1) ACD |
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Tuaslagthacht molar | 1.3 x 10-9 mol/l | pH 6; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.6 x 10-9 mol/l | pH 7; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 4.5 x 10-9 mol/l | pH 8; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 2.8 x 10-8 mol/l | pH 9; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 9.6 x 10-8 mol/l | pH 10; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.6 x 10-9 mol/l | Uisce neamh -mhaolaithe pH 7.00; TEMP: 25 ° C. | (1) ACD |
Meáchan móilíneach | 787.98 | ||
pka | 7.87 ± 0.43 | An luas is aigéid: 25 ° C. | (1) ACD |
pka | 1.39 ± 0.10 | An luas is bunúsaí: 25 ° C. | (1) ACD |
.
Dlús
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Dlús | 1.23 ± 0.1 g/cm3 | TEMP: 20 ° C; Brúigh: 760 Torr | (1) ACD |
Toirt molar | 639.5 ± 7.0 cm3/mol | TEMP: 20 ° C; Brúigh: 760 Torr | (1) ACD |
.
Lipinski
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Bannaí rotatable faoi shaoirse | 14 | (1) ACD | |
H Glacadóirí | 12 | (1) ACD | |
Hontóirí H. | 2 | (1) ACD | |
H suim deontóra/glacadóir | 14 | (1) ACD | |
logáil | 10.291 ± 0.708 | TEMP: 25 ° C. | (1) ACD |
Meáchan móilíneach | 787.98 |
.
A bhaineann le struchtúr
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Achar dromchla polar | 139 A2 | (1) ACD |
.
Speictrim ar fáil
1H NMR
13c NMR