![C48H54N7O8P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) fosfor amidiet] (ACI) Opmerking Afbeelding Image Image Image.](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci)
CAS -registernummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 887.96 | - |
| PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C
Isomere glimlach
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 = CC = CC = C4) N = CN3) (C5 = Cc = = 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 (50-30-30-51-45-45 (41) 54) 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) 26-22-37/h8-13,15-26,30-33,40,4 2-43,47H, 14,28-29H2,1-7H3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1
Inchi sleutel
Azcgotuyepxhmj-pSvhyzmasa-n
2 andere namen voor deze stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-methoxyfenyl) fenylmethyl] -2 ′-O-methyl-, 3 '-[2-cyanoethylbis (1-methylethyl) fosforamidiet] (9ci); 5 ′ -O-(4,4 ′ -dimethoxytrityl) -n6-benzoyl-2 ′-O-methyladenosine 3 ' -(2 -cyanoethylN,N-diisopropylfosforamidiet)
Spectra beschikbaar
13 c nmr
Hetero NMR
Massa
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 4050 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.08 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2.10 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 60800 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 1830 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 48700 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 4.91 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 1,52 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 1.90 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 1.91 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 1.57 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 5.78 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 95000 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 27500 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.01 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 7.43 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 8.44 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 8.93 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 8.94 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.51 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 7.72 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 7.18 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 9.038 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 1.4 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,014 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.3 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.3 x 10-5 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.7 x 10-5 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-5 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-5 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.7 x 10-5 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.5 x 10-5 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2,8 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 9,8 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.7 x 10-5 g/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1.6 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,6 x 10-5 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,0 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,0 x 10-8 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-8 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-8 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 1,5 x 10-8 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-8 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5.1 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.1 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-8 mol/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 887.96 | ||
| pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,45 ± 0,70 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 19 | (1) ACD | |
| H ACCEPTORS | 15 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 16 | (1) ACD | |
| logp | 9.038 ± 0,723 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 887.96 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 178 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr
| Code | Gevarenverklaring | Bron |
| H335 | Kan ademhalingsirritatie veroorzaken | Curated Expert |
| Code | Gevarenverklaring | Bron |
| H331 | Giftig als ingeademd | Curated Expert |
| H319 | Veroorzaakt ernstige irritatie | Curated Expert |
| H315 | Veroorzaakt huidirritatie | Curated Expert |
| H311 | Giftig in contact met de huid | Curated Expert |
| H301+H311+H331 | Giftig indien ingeslikt, in contact met de huid of van ingeademd | Curated Expert |
| H301 | Giftig als het wordt ingeslikt | Curated Expert |
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![C43H55N4O10P uridine, 5 ′ -O- [bis (4-methoxyyphenyl) fenylmethyl] -2 ′ -O- (2-methox yethyl)-5-methyl-, 3 '-[2-cyanoethyl N, N-Bis (1-methylethyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![C34H39N3O8 cytidine, 5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methox yethyl) -5-methyl- (9ci, aci)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C38H49NO7 1- Pyrrolidinedodecaanzuur, 2- [BIS (4-methoxyfenyl) fenylm-ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
![C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 '-[2-cyanoethyl N, N-bis (1-methylethyltyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci).](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine-300x300.png)