![C50H58N7O9P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-(2-methoxyethyl)-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-(2-methoxyethyl)-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidit] (ACI) Udvalgt billede](https://www.csnvchem.com/uploads/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-(2-methoxyethyl)-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidit] (ACI)
CAS registreringsnummer
251647-53-7
H302
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 932,01 | - |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
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
Isomere SMIL
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 nøgle
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Andre navne for dette stof
Adenosin,N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' -O-(2-methoxyethyl)-, 3'- [2-cyanoethyl bis(1-methylethyl)
phosphoramidit] (9CI);16: PN: US20030211606 SIDE: 19 påberåbt sekvens;16: PN: US20030212017 SIDE: 20 påstået sekvens;17: PN: US20040005569 SIDE: 22 påberåbt sekvens;19: PN: US20040006030 SIDE: 23 påberåbt sekvens;19: PN: US20040014047
SIDE: 21 påstået sekvens;19: PN: US20040014049 SIDE: 21 påberåbt sekvens;20: PN: US20040005570 SIDE: 20 hævdet
sekvens;20: PN: US20040014048 SIDE: 21 påberåbt sekvens;20: PN: US20040014050 SIDE: 20 påberåbt sekvens;21: PN: U
S20040005565 SIDE: 17-22 påberåbt sekvens;21: PN: US20040014051 SIDE: 23 påberåbt sekvens;22: PN: US20040014699 SIDE: 20 påberåbt sekvens;23: PN: US20040006029 SIDE: 23 påberåbt sekvens;23: PN: WO 03106645 SIDE: 73 påberåbt sekvens;94: P N: US20040005707 SIDE: 20 påstået sekvens
Spectra tilgængelige
1H NMR
13C NMR
Hetero NMR
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 2680 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 71500 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 7,21 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 8,48 x 105 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,39 x 105 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 40300 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1360 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 36300 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 3,66 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 1,13 x 106 | pH 4;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1,42 x 106 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 1,42 x 106 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 1,17 x 106 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 4,30 x 105 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 70800 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 20500 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 5,77 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 7.20 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 8.20 | pH 3;Temperatur: 25 °C | (1) ACD |
| logD | 8,69 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 8,79 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 8,79 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 8,71 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 8,27 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 7,49 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 6,95 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 8,803±0,766 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 5,4 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,051 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,9 x 10-3 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,9 x 10-4 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,0 x 10-5 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,8 x 10-5 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,8 x 10-5 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-5 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,6 x 10-4 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-4 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-3 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,7 x 10-5 g/L | Upufret vand pH 6,97;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 5,8 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,5 x 10-5 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,0 x 10-6 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,0 x 10-7 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,4 x 10-8 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,1 x 10-8 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,1 x 10-8 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,2 x 10-8 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10-7 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,0 x 10-6 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,9 x 10-6 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,1 x 10-8 mol/L | Upufret vand pH 6,97;Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 932,01 | ||
| pKa | 7,87±0,43 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 22 | (1) ACD | |
| H Acceptorer | 16 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 17 | (1) ACD | |
| logP | 8,803±0,766 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 932,01 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand Kilde |
| Polar overfladeareal | 187 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
| Kode Faresætning Kilde | |
| H302 Farlig ved indtagelse | Det Europæiske Kemikalieagentur (ECHA) Klassificering og mærkning Fortegnelse - Notificeret klassificering og mærkning - mest almindelige meddelelser, European Chemical Agency (ECHA) Klassificerings- og mærkningsfortegnelse - Meddelt klassificering og mærkning - mest alvorlige meddelelser |
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