![C50H58N7O9P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O- (2-methoxyethyl)-, 3 '-[2-cyanoethyl N, N-BIS (1-methylethyltyl) fosforamidiet] (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci).](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-O- (2-methoxyethyl)-, 3 '-[2-cyanoethyl N, N-BIS (1-methylethyltyl) fosforamidiet] (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci) (aci).
CAS -registernummer
251647-53-7
H302
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 932.01 | - |
| PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
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 glimlach
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) (Cn3) (C5) (Cn3) (C5) (Cn3) (C5) (Cn3) (C5) (Cn3) (C5) (Cn3) (C5) (C5) (C5) (C5) (Cn3) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (C5) (Cn3) (C5) (C5) (C5) (C5) (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 (37-17-12-9-18-37,38-19-23-40 (60-6) 24-20-38) 3-20-38) 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) 36-15-10-8-10-20-2010-2015-2015-26, 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 andere namen voor deze stof
Adenosine,N-benzoyl -5 ′ -O-[bis (4-methoxyfenyl) fenylmethyl] -2 ′-O-(2-methoxyethyl)-, 3 '-[2-cyanoethylbis (1-methylethyl)
fosforamidiet] (9ci); 16: PN: US20030211606 Pagina: 19 Claimed Sequence; 16: PN: US20030212017 Pagina: 20 Claimed Sequence; 17: PN: US20040005569 Pagina: 22 Claimed Sequence; 19: PN: US20040006030 Pagina: 23 Claimed Sequence; 19: PN: US20040014047
Pagina: 21 geclaimde reeks; 19: PN: US20040014049 Pagina: 21 Claimed Sequence; 20: PN: US20040005570 Pagina: 20 Claimed
reeks; 20: PN: US20040014048 Pagina: 21 Claimed Sequence; 20: PN: US20040014050 Pagina: 20 Claimed Sequence; 21: PN: U
S20040005565 Pagina: 17- 22 geclaimde reeks; 21: PN: US20040014051 Pagina: 23 Claimed Sequence; 22: PN: US20040014699 Pagina: 20 Claimed Sequence; 23: PN: US20040006029 Pagina: 23 Claimed Sequence; 23: PN: WO03106645 Pagina: 73 Claimed Sequence; 94: P N: US20040005707 Pagina: 20 Claimed Sequence
Spectra beschikbaar
1 H NMR
13 c nmr
Hetero NMR
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 2680 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 71500 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 7.21 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 8.48 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.39 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 40300 | pH 10; Temp: 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 | 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 |
| Eigendom | Waarde | Voorwaarde | 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 |
| Massale intrinsieke oplosbaarheid | 5.4 x 10-5 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,051 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.9 x 10-3 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.9 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 6.0 x 10-5 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,8 x 10-5 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,8 x 10-5 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-5 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.6 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 9,3 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-3 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.7 x 10-5 g/l | Ongebufferde water pH 6,97; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 5.8 x 10-8 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5,5 x 10-5 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.0 x 10-6 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 2.0 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,4 x 10-8 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5.1 x 10-8 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5.1 x 10-8 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6.2 x 10-8 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-7 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,0 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.9 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6.1 x 10-8 mol/l | Ongebufferde water pH 6,97; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 932.01 | ||
| pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,45 ± 0,70 | Meest basistemperatuur: 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 roteerbare bindingen | 22 | (1) ACD | |
| H ACCEPTORS | 16 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 17 | (1) ACD | |
| logp | 8.803 ± 0,766 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 932.01 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 187 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr
| Code Hazard Statement Bron | |
| H302 schadelijk indien ingeslikt | European Chemical Agency (ECHA) Classificatie en labeling Inventaris - aangemelde classificatie en labeling - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie- en labelingsinventaris - Meldde classificatie en labeling - De meest ernstige meldingen |
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