![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
CAS -Registrierungsnummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 887.96 | - |
| PKA (vorhergesagt) | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln
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
Isomeres Lächeln
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 = c4) n = cn = cn3) (c5 = cc = cc = cc = cc = cc = cc = 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(50-30-51-45(41)54)53-46(5 6) 34-15-10-8-11-16-34) 29-60-48 (35-12-12-9-13-18-35,36-19-23-38 (57-5) 24-20-36) 37-21-25-39 (58-6) 26-22-37/H8-13,15,15-26-26-39 2-43,47H, 14,28-29h2,1-7h3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1
Inchi -Schlüssel
AzcgotuyepxHMJ-psvhyzmasa-n
2 andere Namen für diese Substanz
Adenosin,N-Benzoyl -5 ' - -O-[Bis (4-methoxyphenyl) phenylmethyl] -2 '----O-Methyl-, 3 '-[2-Cyanoethyl-Bis (1-methylethyl) phosphoramidit (9ci); 5 ' - - -O-(4,4 '-Dimethoxytrität) -n6-benzoyl-2'---O-Methyyladenosin 3 ' -(2 -CyanoethylN,N-diisopropylphosphoramidit)
Spektren verfügbar
13 c nmr
Hetero NMR
Masse
Eigenschaften verfügbar
Biologisch
Chemikalie
Lipinski
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 4050 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,08 x 105 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2,10 x 105 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 60800 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustand | Quelle |
| Koc | 1830 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 48700 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 5,78 x 105 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 95000 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 27500 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.01 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.43 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.44 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.93 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 9.02 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.94 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.51 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.72 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 7.18 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 9,038 ± 0,723 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 1,4 x 10-5 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,014 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,3 x 10-4 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,3 x 10-5 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-5 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-5 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,3 x 10-5 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-5 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,5 x 10-5 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,8 x 10-4 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 9,8 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-5 g/l | Abgelaufenes Wasser pH 6,99; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 1,6 x 10-8 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-5 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,0 x 10-7 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 6,0 x 10-8 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,9 x 10-8 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,5 x 10-8 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 1,5 x 10-8 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,9 x 10-8 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 5,1 x 10-8 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 3,1 x 10-7 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,1 x 10-6 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,9 x 10-8 mol/l | Abgelaufenes Wasser pH 6,99; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 887.96 | ||
| PKA | 7,87 ± 0,43 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 19 | (1) ACD | |
| H Akzeptoren | 15 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 16 | (1) ACD | |
| logp | 9,038 ± 0,723 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 887.96 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustandsquelle |
| Polare Oberfläche | 178 A2 | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1 H nmr
13 c nmr
| Code | Hazard -Erklärung | Quelle |
| H335 | Kann respiratorische Reizungen verursachen | Experten kuratiert |
| Code | Hazard -Erklärung | Quelle |
| H331 | Giftig, wenn es eingeatmet wird | Experten kuratiert |
| H319 | Verursacht schwerwiegende Augenreizungen | Experten kuratiert |
| H315 | Verursacht Hautreizungen | Experten kuratiert |
| H311 | Giftig in Kontakt mit Haut | Experten kuratiert |
| H301+H311+H331 | Giftig, wenn er verschluckt, in Kontakt mit Haut oder inhaliert | Experten kuratiert |
| H301 | Giftig, wenn sie verschluckt werden | Experten kuratiert |
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