![C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O- [(1,1-dimethyletyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1-methyletyl)fosforamidyt] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI) Ofbylding mei útsûndering](https://www.csnvchem.com/uploads/C53H66N7O8PSi.png)
C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O- [(1,1-dimethyletyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1-methyletyl)fosforamidyt] (ACI)
CAS-registraasjenûmer
104992-55-4
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 988.19 | - |
| pKa (Foarsein) | 7,87±0,43 | Soerste temperatuer: 25 °C |
Kanonike SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1O[Si](C)(C)C(C)(C)(C)C)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 SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](O[Si](C(C)(C)(C)C)(C)C)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4) N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
YnChI
InChI= 1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,278-42)-28,278-422)-28,278-422) )41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/oere 2-17,19-30,34-37,44,46-47,51Oere 18,32-33Oere 2,1-11Oere 3,(Oere 55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
InChI-kaai
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Oare namme foar dizze stof
Adenosine,N-benzoyl-5′ -O- [bis(4-metoksyfenyl)fenylmetyl]-2′ -O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′-[2-cyanoethyl bis(1-methylethyl)fosforamidyt] (9CI)
Spektra beskikber
Mis
Beskikbere eigenskippen
Biologysk
Gemysk
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 5.50 x 105 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 61500 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,64 x 106 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 107 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 3.20 x 106 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 9,24 x 105 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 8.81 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 10.24 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 11.24 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 11.73 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 11.83 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 11.83 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 11.75 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 11.31 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 10.53 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 9,99 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 11.845±0.715 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 1,2 x 10-5 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,5 x 10-3 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,1 x 10-4 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 9,9 x 10-6 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,4 x 10-6 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,7 x 10-6 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,7 x 10-6 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,2 x 10-6 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 8,9 x 10-6 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 6,3 x 10-5 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,2 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,2 x 10-6 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,2 x 10-8 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,5 x 10-6 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-7 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,0 x 10-8 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,4 x 10-9 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,7 x 10-9 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,7 x 10-9 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,2 x 10-9 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 9,0 x 10-9 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,4 x 10-8 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-7 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,2 x 10-9 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 988.19 | ||
| pKa | 7,87±0,43 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 21 | (1) ACD | |
| H-akseptors | 15 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 16 | (1) ACD | |
| logP | 11.845±0.715 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 988.19 |
| Besit | Wearde | Boarne fan 'e tastân |
| Poaloerflak | 178 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Software foar Avansearre Skiekundeûntwikkeling (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
![C41H49FN5O8P Cytidine, N-acetyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – deoksy-2′-fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C47H60N7O10P Guanosine, 5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-(2-metoksyetyl)-N-(2-metyl-1-oksopropyl)-, 3′ – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C47H60N7O10P-Guanosine-300x300.png)
![C40H49N4O9P Uridine, 5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)
![C43H55N4O10P Uridine, 5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-(2-metoksyetyl)-5-metyl-, 3′-[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C43H55N4O10P-Uridine-300x300.png)
![C44H53FN7O8 Guanosine, 5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-deoksy-2′-fluoro-N-(2-metyl-1-oksopropyl)-, 3′-[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C44H53FN7O8-300x300.png)
![C42H52N5O9P Cytidine, N-acetyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine-300x300.png)