![C41H41N5O8 adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, ACI) bevatte afbeelding](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, aci)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 731.79 | - |
| Smeltpunt (experimenteel) | 119-121 ° C | - |
| Dichtheid (voorspeld) | 1,31 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3occoc) C = 7C = CC = CC = CC7
Isomere glimlach
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)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/C41H41N5O8/C1-49-22-23-52-36-35 (47) 33 (54-40 (36) 46-26-44-34-37 (42-25-43-38 (34) 46) 45-39 (48) 27-10-6-4-4-7-11-27) 41 (28-12-8-8-5-9-13-28,29-14-18-31 (50-2) 19-15-29) 30-16-20-32 (51-3) 21-17-30/H4-21,25-26,33,33,36,36,40,47h, 22-24H2,1-3H3, (H, 42,43,45,48)/T33-, 35-, 36-, 40-/M1/S1
Inchi sleutel
KEVMXGNDTKPSMC-MUMPVVVMASA-N
16 andere namen voor deze stof
N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methoxyethyl) adenosine (ACI); 17: PN: US20030211606 Pagina: 19 Claimed Sequence; 18: PN: US20040005569 Pagina: 22 Claimed Sequence; 20: PN: US20040006030 Pagina: 23 Claimed Sequence; 20: PN: US20040014047 Pagina: 21 Claimed Sequence; 20: PN: US20040014049 Pagina: 21 Claimed Sequence; 21: PN: US20040005570 PAG
E: 20 geclaimde reeks; 21: PN: US20040014048 Pagina: 21 Claimed Sequence; 21: PN: US20040014050 Pagina: 20 Claimed Sequence; 22: PN: US20040005565 Pagina: 17- 22 Claimed Sequence; 22: PN: US20040014051 Pagina: 23 Claimed Sequence; 23: PN: US20040 014699 Pagina: 20 geclaimde reeks; 24: PN: US20040006029 Pagina: 23 Claimed Sequence; 24: PN: WO03106645 Pagina: 73 Claimed Sequence; 5'-dimethoxytrityl-2′-O- (2-methoxyethyl) -N6-Benzoyl-adenosine; 95: PN: US20040005707 Pagina: 20 Claimed Sequence
| Eigenschappen beschikbaar |
| Thermisch |
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Smeltpunt | 119-121 ° C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosiden, nucleotiden en nucleïnezuren, (2018), 37 (4), 232-247, caplus
Spectra beschikbaar
1H NMR
13c NMR
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 31700 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.08 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.43 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.48 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.48 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1,45 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.19 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 43000 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 7050 | pH 9; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 2060 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 37400 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 1.28 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 1.69 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 1.74 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 1.74 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 1.71 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 1.40 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 50700 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 8320 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 2430 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.44 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 6.97 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 7.09 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 7.11 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 7.11 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 7.10 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 7.01 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 6.57 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 5.78 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 5.25 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 7.109 ± 0,766 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 5.6 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.6 x 10-5 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.3 x 10-6 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.6 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.6 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.7 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.0 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Massale oplosbaarheid | 1.9 x 10-5 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.2 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.0 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.0 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 7.6 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.6 x 10-8 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,0 x 10-8 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.9 x 10-9 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.7 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.7 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.8 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 9,6 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2,6 x 10-8 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5,5 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 9,5 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 731.79 | ||
| pka | 7,87 ± 0,43 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 1,39 ± 0,10 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,31 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 556,9 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 15 | (1) ACD | |
| H ACCEPTORS | 13 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 15 | (1) ACD | |
| Eigendom | Waarde | Voorwaarde | Bron |
| logp | 7.109 ± 0,766 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 731.79 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 148 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
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