![C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyaanethyl-N,N-bis(1-methylethyl)fosforamidiet] (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-methoxyfenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI) Uitgelichte afbeelding](https://www.csnvchem.com/uploads/C53H66N7O8PSi.png)
C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyaanethyl-N,N-bis(1-methylethyl)fosforamidiet] (ACI)
CAS-registratienummer
104992-55-4
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Moleculair gewicht | 988.19 | - |
| pKa (voorspeld) | 7,87±0,43 | Zuurste temperatuur: 25 °C |
Canonieke GLIMLACHEN
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1O[Si](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 GLIMLACHEN
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@@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
InChi
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- 13-17-22-39,40-23-27-42(62-8)28-24-40 )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/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58, 61)/t44-,46-,47-,51-,69?/m1/s1
InChI-sleutel
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Andere naam voor deze stof
Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-cyaanethylbis(1-methylethyl)fosforamidiet] (9CI)
Spectra beschikbaar
Massa
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 5,50 x 105 | pH 1;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 2;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 3;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 4;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 8;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 9;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 10;Temperatuur: 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 | 61500 | pH 1;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,64 x 106 | pH 2;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 3;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 4;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 5;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 6;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 7;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 8;Temperatuur: 25 °C | (1) ACD |
| Koc | 3,20 x 106 | pH 9;Temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Koc | 9,24 x 105 | pH 10;Temperatuur: 25 °C | (1) ACD |
| logD | 8.81 | pH 1;Temperatuur: 25 °C | (1) ACD |
| logD | 10.24 | pH 2;Temperatuur: 25 °C | (1) ACD |
| logD | 11.24 | pH 3;Temperatuur: 25 °C | (1) ACD |
| logD | 11.73 | pH 4;Temperatuur: 25 °C | (1) ACD |
| logD | 11.83 | pH 5;Temperatuur: 25 °C | (1) ACD |
| logD | 11.83 | pH 6;Temperatuur: 25 °C | (1) ACD |
| logD | 11.75 | pH 7;Temperatuur: 25 °C | (1) ACD |
| logD | 11.31 | pH 8;Temperatuur: 25 °C | (1) ACD |
| logD | 10.53 | pH 9;Temperatuur: 25 °C | (1) ACD |
| logD | 9,99 | pH 10;Temperatuur: 25 °C | (1) ACD |
| logP | 11,845±0,715 | Temperatuur: 25 °C | (1) ACD |
| Massa-intrinsieke oplosbaarheid | 1,2 x 10-5 g/l | Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,5 x 10-3 g/l | pH 1;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,1 x 10-4 g/l | pH 2;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 9,9 x 10-6 g/l | pH 3;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,4 x 10-6 g/l | pH 4;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 2,7 x 10-6 g/l | pH 5;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 2,7 x 10-6 g/l | pH 6;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,2 x 10-6 g/l | pH 7;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 8,9 x 10-6 g/l | pH 8;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 6,3 x 10-5 g/l | pH 9;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 4,2 x 10-4 g/l | pH 10;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,2 x 10-6 g/l | Ongebufferd water pH 7,00;Temperatuur: 25 °C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,2 x 10-8 mol/L | Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,5 x 10-6 mol/L | pH 1;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,1 x 10-7 mol/L | pH 2;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,0 x 10-8 mol/L | pH 3;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,4 x 10-9 mol/l | pH 4;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,7 x 10-9 mol/l | pH 5;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,7 x 10-9 mol/l | pH 6;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,2 x 10-9 mol/l | pH 7;Temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 9,0 x 10-9 mol/l | pH 8;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 6,4 x 10-8 mol/L | pH 9;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,2 x 10-7 mol/L | pH 10;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,2 x 10-9 mol/l | Ongebufferd water pH 7,00;Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 988.19 | ||
| pKa | 7,87±0,43 | Zuurste temperatuur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Meest basale temperatuur: 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 draaibare obligaties | 21 | (1) ACD | |
| H Acceptanten | 15 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptorsom | 16 | (1) ACD | |
| logP | 11,845±0,715 | Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 988.19 |
| Eigendom | Waarde | Conditiebron |
| Polair oppervlak | 178 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Software voor geavanceerde chemieontwikkeling (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H-NMR
13C NMR
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![C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – deoxy-2′ -fluor-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl) fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine-300x300.png)
![C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -deoxy-2′ – fluor-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI )](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)