C44H49N5O7SI adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) fenilmetil] -2′- O-[(1,1-dimethylethyl) dimethylsilyl]-(9CI, ACI)
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 787.98 | - |
Dansite (prevwa) | 1.23 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
PKA (prevwa) | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
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)
Souri izomèr
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 C (= 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/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) 49-39 (45-27-46-40 (36) 49-39 (45-27-46-40 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,
45,46,48,51)/t35-, 37-, 38-, 42-/m1/s1
Inchi kle
Dazigopasnjpcj-gnecsjiwsa-n
2 Lòt non pou sibstans sa a
N-Benzoyl-5′-O- [bis (4-methoxyphenyl) fenilmetil] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] adenosine (ACI); N6-benzoyl-5′-O- (4,4′- dimethoxytrityl) -2′-O- (tert-butyldimethylsilyl) adenosine
Spèktr ki disponib
1H NMR
Etero nmr
Pwopriyete ki disponib |
Biolojik |
Chimik |
Densite |
Lipinski |
Estrikti ki gen rapò |
Biolojik
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 1.00 x 106 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 2; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 3; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 4; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 5; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 6; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 7; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 8; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 5.41 x 105 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Chimik
Posesyon | Valè | Kondisyon | Sous |
Ka | 2.01 x 106 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 6.87 x 106 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 9.08 x 106 | pH 3; Tan: 25 ° C | (1) ACD |
Ka | 9.38 x 106 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 9.39 x 106 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 9.19 x 106 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 7.53 x 106 | pH 7; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Ka | 2.73 x 106 | pH 8; Tan: 25 ° C | (1) ACD |
Ka | 4.48 x 105 | pH 9; Tan: 25 ° C | (1) ACD |
Ka | 1.31 x 105 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | 9.62 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | 10.15 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | 10.27 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | 10.29 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | 10.29 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | 10.28 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | 10.19 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | 9.75 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | 8.97 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | 8.43 | pH 10; Tan: 25 ° C | (1) ACD |
logp | 10.291 ± 0.708 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 1.1 x 10-6 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 4.8 x 10-6 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.4 x 10-6 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.1 x 10-6 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.0 x 10-6 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.0 x 10-6 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.0 x 10-6 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.3 x 10-6 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.5 x 10-6 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 7.6 x 10-5 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.3 x 10-6 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 1.4 x 10-9 mol/l | Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.1 x 10-9 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.8 x 10-9 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.4 x 10-9 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.3 x 10-9 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.3 x 10-9 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Solubilite molè | 1.3 x 10-9 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-9 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 4.5 x 10-9 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.8 x 10-8 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 9.6 x 10-8 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-9 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 787.98 | ||
pka | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | 1.39 ± 0.10 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Densite
Posesyon | Valè | Kondisyon | Sous |
Densite | 1.23 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
Volim molè | 639.5 ± 7.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Lipinski
Posesyon | Valè | Kondisyon | Sous |
Lib lib wotasyon | 14 | (1) ACD | |
H akseptab | 12 | (1) ACD | |
H donatè | 2 | (1) ACD | |
H donatè/aksepte sòm | 14 | (1) ACD | |
logp | 10.291 ± 0.708 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 787.98 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
Posesyon | Valè | Kondisyon | Sous |
Zòn sifas polè | 139 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1H NMR
13c NMR