C48H54N7O8p adenosine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) fenilmetil] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-bis (1-methylethyl) Phosphor]] fosphor] fosphor].
Nimewo rejis CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 887.96 | - |
PKA (prevwa) | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
N#CCCOP (OC1C (OC (N2C = NC = 3C (= NC = NC32) NC (= O) C = 4C = CC = CC4) C1OC) COC (C = 5C = CC = CC5) (C6 = C = C (OC) C = C6) C7 = C (C)
Souri izomèr
C (OC [c @@ h] 1 [c @@ h] (op (n (c (c) c) c (c) c) occc#n) [c @@ h] (oc) [c @@ h] (O1) N2C = 3C (n = c2) = c (nc (= o) c4 = cc = c = c4) n = c3) C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7
Inchi
Inchi = 1S/C48H54N7O8P/C1-32 (2) 55 (33 (3) 4) 64 (61-28-14-27-49) 63-42-40 (62-47 (43 (42) 59-7) 54-31-52-41-44 (50-7-7) 54-31-52-41-44 (42-7-7) 6) 34-15-10-8-11-16-34) 29-60-48 (35-17-12-9-13-18-35,36-19-23-38 (57-5) 24-20-36) 37-21-25-39 (58-6) 2-43,47H, 14,28-29h2,1-7H3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1
Inchi kle
Azcgotuyepxhmj-psvhyzmasa-n
2 Lòt non pou sibstans sa a
Adenosine,N-Benzoyl -5 ′ -O-[bis (4-metoxyphenyl) fenilmetil] -2 ′-O-Metil-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosforamidit] (9CI); 5 ′ -O-(4,4 ′ -dimethoxytrityl) -n6-benzoyl-2 ′-O-Methyladenosine 3 ′ -(2 -cyanoethylN,N-Diisopropylphosphoramidite)
Spèktr ki disponib
13 C NMR
Etero nmr
Mas
Pwopriyete ki disponib
Biolojik
Chimik
Lipinski
Estrikti ki gen rapò
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 4050 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.08 x 105 | 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 | 2.10 x 105 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 60800 | 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)
Posesyon | Valè | Kondisyon | Sous |
Ka | 1830 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 48700 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 4.91 x 105 | pH 3; Tan: 25 ° C | (1) ACD |
Ka | 1.52 x 106 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 1.90 x 106 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 1.91 x 106 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 1.57 x 106 | pH 7; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Ka | 5.78 x 105 | pH 8; Tan: 25 ° C | (1) ACD |
Ka | 95000 | pH 9; Tan: 25 ° C | (1) ACD |
Ka | 27500 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | 6.01 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | 7.43 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | 8.44 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | 8.93 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | 9.02 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | 9.02 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | 8.94 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | 8.51 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | 7.72 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | 7.18 | pH 10; Tan: 25 ° C | (1) ACD |
logp | 9.038 ± 0.723 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 1.4 x 10-5 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 0.014 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 5.3 x 10-4 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 5.3 x 10-5 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.7 x 10-5 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.3 x 10-5 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.3 x 10-5 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.7 x 10-5 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.5 x 10-5 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.8 x 10-4 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 9.8 x 10-4 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.7 x 10-5 g/l | PH dlo unbuffered 6.99; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 1.6 x 10-8 mol/l | Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-5 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.0 x 10-7 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.0 x 10-8 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.9 x 10-8 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.5 x 10-8 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Solubilite molè | 1.5 x 10-8 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.9 x 10-8 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 5.1 x 10-8 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.1 x 10-7 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.1 x 10-6 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.9 x 10-8 mol/l | PH dlo unbuffered 6.99; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 887.96 | ||
pka | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | 3.45 ± 0.70 | 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)
Posesyon | Valè | Kondisyon | Sous |
Lib lib wotasyon | 19 | (1) ACD | |
H akseptab | 15 | (1) ACD | |
H donatè | 1 | (1) ACD | |
H donatè/aksepte sòm | 16 | (1) ACD | |
logp | 9.038 ± 0.723 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 887.96 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Sous kondisyon |
Zòn sifas polè | 178 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1 H NMR
13 C NMR
Kòd | Deklarasyon danje | Sous |
H335 | Ka lakòz iritasyon respiratwa | Ekspè òganize |
Kòd | Deklarasyon danje | Sous |
H331 | Toksik si respire | Ekspè òganize |
H319 | Lakòz iritasyon je grav | Ekspè òganize |
H315 | Lakòz iritasyon po | Ekspè òganize |
H311 | Toksik an kontak ak po | Ekspè òganize |
H301+H311+H331 | Toksik si vale, an kontak ak po oswa nan respire | Ekspè òganize |
H301 | Toksik si vale | Ekspè òganize |