![C50H58N7O9P Adenosien, N-bensoyl-5'-O- [bis(4-metoksifeniel)fenielmetiel]-2' – O-(2-metoksiediel)-, 3' – [2-sianoetiel N,N-bis(1-metieletiel) ) fosforamidiet] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosien, N-bensoyl-5'-O- [bis(4-metoksifeniel)fenielmetiel]-2' – O-(2-metoksiediel)-, 3' – [2-sianoetiel N,N-bis(1-metieletiel) ) fosforamidiet] (ACI) Uitstalbeeld](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adenosien, N-bensoyl-5'-O- [bis(4-metoksifeniel)fenielmetiel]-2' – O-(2-metoksiediel)-, 3' – [2-sianoetiel N,N-bis(1-metieletiel) ) fosforamidiet] (ACI)
CAS-registernommer
251647-53-7
H302
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 932,01 | - |
| pKa (Voorspel) | 7,87±0,43 | Mees suur Temp: 25 °C |
Kanoniese GLIMLAGE
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(C)C)C(C)C
Isomeriese GLIMLAGE
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
InChI
InChI= 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-sleutel
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Ander name vir hierdie stof
Adenosien,N-benzoyl-5'-O- [bis(4-metoksifeniel)fenielmetiel]-2' -O-(2-metoksiediel)-, 3'- [2-sianoetiel bis(1-metieletiel)
fosforamidiet] (9CI); 16: PN: US20030211606 BLADSY: 19 geëis volgorde; 16: PN: US20030212017 BLADSY: 20 geëis volgorde; 17: PN: US20040005569 BLADSY: 22 geëis volgorde; 19: PN: US20040006030 BLADSY: 23 geëis volgorde; 19: PN: US20040014047
BLADSY: 21 geëis volgorde; 19: PN: US20040014049 BLADSY: 21 geëis volgorde; 20: PN: US20040005570 BLADSY: 20 geëis
volgorde; 20: PN: US20040014048 BLADSY: 21 geëis volgorde; 20: PN: US20040014050 BLADSY: 20 geëis volgorde; 21: PN: U
S20040005565 BLADSY: 17- 22 geëis volgorde; 21: PN: US20040014051 BLADSY: 23 geëis volgorde; 22: PN: US20040014699 BLADSY: 20 geëis volgorde; 23: PN: US20040006029 BLADSY: 23 geëis volgorde; 23: PN: WO03106645 BLADSY: 73 geëis volgorde; 94: P N: US20040005707 BLADSY: 20 geëis volgorde
Spektra beskikbaar
1H KMR
13C KMR
Hetero KMR
Eiendomme beskikbaar
Biologiese
Chemiese
Lipinski
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 2680 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 71500 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 7,21 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 8,48 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,39 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 40300 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
| Eiendom | Waarde | Toestand | Bron |
| Koc | 1360 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 36300 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3,66 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1,13 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Koc | 1,42 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1,42 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1,17 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 4,30 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 70800 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 20500 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 5,77 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.20 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8.20 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8,69 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8,79 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8,79 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8,71 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.27 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7,49 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6,95 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8,803±0,766 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 5,4 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 0,051 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,9 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,9 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 6,0 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,8 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 4,8 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,6 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 9,3 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,7 x 10-5 g/L | Ongebufferde water pH 6,97; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 5,8 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,5 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,0 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre Oplosbaarheid | 2,0 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,4 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,1 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,1 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,2 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,7 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,0 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 3,9 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,1 x 10-8 mol/L | Ongebufferde water pH 6,97; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 932,01 | ||
| pKa | 7,87±0,43 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Mees Basiese Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 22 | (1) ACD | |
| H Aanvaarders | 16 | (1) ACD | |
| H Skenkers | 1 | (1) ACD | |
| H Skenker/Aanvaarder Som | 17 | (1) ACD | |
| logP | 8,803±0,766 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 932,01 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
| Eiendom | Waarde | Toestand Bron |
| Polêre Oppervlakte | 187 A2 | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
| Kode Gevaarverklaring Bron | |
| H302 Skadelik indien ingesluk | Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - mees algemene kennisgewings, Europese Chemiese Agentskap (ECHA) Klassifikasie & Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - ernstigste kennisgewings |
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