![C50H58N7O9P Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′ – O-(2-metoksytyl)-, 3′ – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O-(2-metoksytyl)-, 3′ – [2-cyanoetyl N,N-bis(1-metyletyl) fosforamidyt] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′ – O-(2-metoksytyl)-, 3′ – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)
CAS-registraasjenûmer
251647-53-7
H302
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 932.01 | - |
| 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)C1OCCOC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC) C=C7)N(C)
Isomere SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[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
YnChI= 1S/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9-13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1/s1
InChI-kaai
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Oare nammen foar dizze stof
Adenosine,N-benzoyl-5′ -O- [bis(4-metoksyfenyl)fenylmetyl]-2′ -O-(2-metoksyetyl)-, 3′-[2-cyanoetyl bis(1-metyletyl)
fosforamidyt] (9CI); 16: PN: US20030211606 SIDE: 19 opeaske sekwinsje; 16: PN: US20030212017 SIDE: 20 opeaske sekwinsje; 17: PN: US20040005569 SIDE: 22 opeaske sekwinsje; 19: PN: US20040006030 SIDE: 23 opeaske sekwinsje; 19: PN: US20040014047
SIDE: 21 opeaske sekwinsje; 19: PN: US20040014049 SIDE: 21 opeaske sekwinsje; 20: PN: US20040005570 SIDE: 20 opeaske
sekwinsje; 20: PN: US20040014048 SIDE: 21 opeaske sekwinsje; 20: PN: US20040014050 SIDE: 20 opeaske sekwinsje; 21: PN: U
S20040005565 SIDE: 17- 22 opeaske sekwinsje; 21: PN: US20040014051 SIDE: 23 opeaske sekwinsje; 22: PN: US20040014699 SIDE: 20 opeaske sekwinsje; 23: PN: US20040006029 SIDE: 23 opeaske sekwinsje; 23: PN: WO03106645 SIDE: 73 opeaske sekwinsje; 94: P N: US20040005707 SIDE: 20 opeaske sekwinsje
Spektra beskikber
1H NMR
13C NMR
Hetero NMR
Beskikbere eigenskippen
Biologysk
Gemysk
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 2680 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 71500 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 7.21 x 105 | 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 | 8,48 x 105 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,39 x 105 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 40300 | 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 | 1360 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 36300 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 3,66 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.13 x 106 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 1.42 x 106 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.42 x 106 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.17 x 106 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 4.30 x 105 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 70800 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 20500 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 5.77 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 7.20 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 8.20 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 8.69 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 8.79 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 8.79 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 8.71 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 8.27 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 7.49 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 6,95 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 8.803±0.766 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 5,4 x 10-5 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,051 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,9 x 10-3 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,9 x 10-4 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 6,0 x 10-5 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,8 x 10-5 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,8 x 10-5 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,8 x 10-5 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,6 x 10-4 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 9,3 x 10-4 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-3 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,7 x 10-5 g/L | Unbufferd wetter pH 6.97; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 5,8 x 10-8 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,5 x 10-5 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,0 x 10-6 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 2,0 x 10-7 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,4 x 10-8 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,1 x 10-8 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,1 x 10-8 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,2 x 10-8 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-7 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,0 x 10-6 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,9 x 10-6 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,1 x 10-8 mol/L | Unbufferd wetter pH 6.97; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 932.01 | ||
| 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 | 22 | (1) ACD | |
| H-akseptors | 16 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 17 | (1) ACD | |
| logP | 8.803±0.766 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 932.01 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Boarne fan 'e tastân |
| Poaloerflak | 187 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
| Boarne fan 'e gefaarferklearring fan 'e koade | |
| H302 Skealik by ynslikken | Klassifikaasje en etikettering fan it Europeesk Gemysk Agintskip (ECHA) Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, Europeesk Gemysk Agintskip (ECHA) Klassifikaasje- en etiketteringsynventaris - Meldde klassifikaasje en etikettering - meast serieuze meldingen |
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