![C42H52N5O9p Cytidin, N-Acetyl-5 '-o- [Bis (4-methoxyphenyl) phenylmethyl] -2' -o-methyl-, 3 '-[2-Cyanoethyl n, n-bis (1-methylethyl) phosphoramidit](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine.png)
C42H52N5O9p Cytidin, N-Acetyl-5 '-o- [Bis (4-methoxyphenyl) phenylmethyl] -2' -o-methyl-, 3 '-[2-Cyanoethyl n, n-bis (1-methylethyl) phosphoramidit
CAS -Registrierungsnummer
199593-09-4
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 801.87 | - |
| PKA (vorhergesagt) | 10,18 ± 0,20 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln
N#CCCOP (OC1C (OC (N2C = CC (= NC2 = O) NC (= O) C) C1OC) COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) 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 (= o) n = c (nc (c) = o) c = c 2) (c3 = cc = c (oc) c = c = c3) (c4 = c = C (OC) C = C4) C5 = CC = CC = C5
Inchi
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8)46-25-23-37(44-30(5)48)45-41(46)49)27-53 -42 (31-13-10-9-11-14-31,32-15-19-34 (50-6) 20-16-32) 33-17-21-35 (51-7) 22-18-33/H9-11,13-23-23,25,28-29,36,38-40H, 12,26-27h2,2,1-8H3, ((12,26-27h27h27h27h27h27h27h2,1-8H3 H, 44,45,48,49)/T36-, 38-, 39-, 40-, 57?/M1/S1
Inchi -Schlüssel
WnwumiPfloktez-uaqipllrsa-n
1 anderer Name für diese Substanz
Cytidin,N-Acetyl -5 ' - -O-[Bis (4-methoxyphenyl) phenylmethyl] -2 '----O-Methyl-, 3 '-[2-Cyanoethyl-Bis (1-methylethyl) phosphoramidit (9ci)
Eigenschaften verfügbar
Biologisch
Chemikalie
Lipinski
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 4.77 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 50.1 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 2190 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 21700 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 35700 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 37800 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 37900 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 37300 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 31400 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 12300 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Quelle der Eigenschaftswertbedingung |
| KOC 8.29 PH 1; Temperatur: 25 ° C (1) ACD |
| KOC 87,1 PH 2; Temperatur: 25 ° C (1) ACD |
| KOC 3800 PH 3; Temperatur: 25 ° C (1) ACD |
| KOC 37700 PH 4; Temperatur: 25 ° C (1) ACD |
| KOC 62000 pH 5; Temperatur: 25 ° C (1) ACD |
| KOC 65700 PH 6; Temperatur: 25 ° C (1) ACD |
| KOC 65900 PH 7; Temperatur: 25 ° C (1) ACD |
| KOC 64700 pH 8; Temperatur: 25 ° C (1) ACD |
| KOC 54500 pH 9; Temperatur: 25 ° C (1) ACD |
| KOC 21400 pH 10; Temperatur: 25 ° C (1) ACD |
| logd 2.43 pH 1; Temperatur: 25 ° C (1) ACD |
| logd 3.45 pH 2; Temperatur: 25 ° C (1) ACD |
| logd 5.09 pH 3; Temperatur: 25 ° C (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 6.09 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.30 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.33 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.33 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.32 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.25 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.84 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 6,329 ± 0,771 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 1,8 x 10-4 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,4 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,14 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,1 x 10-3 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 3,2 x 10-4 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,9 x 10-4 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,8 x 10-4 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,8 x 10-4 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,8 x 10-4 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,2 x 10-4 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,6 x 10-4 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,8 x 10-4 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 2,3 x 10-7 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,8 x 10-3 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,7 x 10-4 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 3,9 x 10-6 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,0 x 10-7 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,4 x 10-7 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-7 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-7 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-7 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,8 x 10-7 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,0 x 10-7 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-7 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molekulargewicht | 801.87 | ||
| PKA | 10,18 ± 0,20 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | 3,57 ± 0,20 | 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 | 18 | (1) ACD | |
| H Akzeptoren | 14 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 15 | (1) ACD | |
| logp | 6,329 ± 0,771 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 801.87 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
| Eigentum | Wert | Zustandsquelle |
| Polare Oberfläche | 167 A2 | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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