![C41H43N3O9 Cytidine, N-Benzoyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methoxyethyl) -5-methyl- (9CI, ACI) H335, H319, H315, H315](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315 Featured Image](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine.jpg)
C41H43N3O9 Cytidine, N-Benzoyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methoxyethyl) -5-methyl- (9CI, ACI) H335, H319, H315, H315
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 721.80 | - |
| Smeltpunt (experimenteel) | 107-110 ° C | - |
| Dichtheid (voorspeld) | 1,26 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 8,60 ± 0,40 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1N = C (NC (= O) C = 2C = CC = CC2) C (= CN1C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = C (OC) C = C6) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O)
Isomere glimlach
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5) C6=CC=CC=C6
Inchi
InChI=1S/C41H43N3O9/c1-27-25-44(40(47)43-37(27)42-38(46)28-11-7-5-8-12-28)39-36(51-24-23-48-2)35(45)34(53-39)26-52-41(29-13
-9-6-10-14-29,30-15-19-32 (49-3) 20-16-30) 31-17-21-33 (50-4) 22-18-31/H5-22,25,34-36,39,45H, 23-24,26H2,1-4h3, (H, 42,43,46,46,47)/T34-, 3 5-, 36-, 39-/M1/S1
Inchi sleutel
Byscluaikfefah-lzurgkrnsa-n
23 Andere namen voor deze stof
N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methoxyethyl) -5-methylcytidine (ACI); 10: PN: WO03084478 Pagina: 57 Claimed RNA; 12: PN: US20030170636 Pagina: 17 Claimed R NA; 13: PN: US20030212017 Pagina: 19 Claimed R NA; 14: PN: US20030
211606 Pagina: 19 Claimed R NA; 15: PN: US20040005569 Pagina: 22 Claimed R NA; 16: PN: US20040006030 PAGINA: 22 Claimed R NA; 16: PN: US20040014048 Pagina: 20 Claimed R NA; 17: PN: US20030171313 Pagina: 9 Claimed R NA; 17: PN: US20040005565 Pagina: 17- 22 Claimed RNA; 17: PN: US20040005570 Pagina: 20 Claimed R NA; 17: PN: US20040014047 Pagina: 20 Claimed R NA; 17: PN: US20040 014050 Pagina: 20 Claimed R NA; 18: PN: US20030198965 Pagina: 19 Claimed R NA; 18: PN: US20040014699 Pagina: 20 Claimed R NA; 19: PN: US20040006029 Pagina: 23 Claimed r na; 19: PN: WO03106645 Pagina: 71 Claimed R NA; 59: PN: US20030166592 Pagina: 15 Claimed RNA; 6: PN: WO2005006958 Pagina: 62 Claimed R NA; 83: PN: US20040171566 Pagina: 18 Claimed R NA; 8: PN: WO2005007825
Pagina: 62 beweerde r na; 90: PN: US20040005707 Pagina: 20 Claimed R NA; N4-Benzoyl-2′-O-methoxyethyl-5′-O-dimethoxytrityl-5-
methylcytidine
| Eigenschappen beschikbaar |
| Thermisch |
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Smeltpunt | 107-110 ° 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 | 291 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 644 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 3690 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 15600 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 23700 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 24800 | pH 6; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 23300 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 14100 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 3010 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 558 | 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 | 569 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 1260 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 7210 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 30400 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 46300 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 48500 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 45500 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 27500 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 5890 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 1090 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.16 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.50 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 5.26 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 5.88 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 6.07 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 6.09 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 6.06 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 5.84 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 5.17 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.44 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 6.093 ± 0,720 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 1.3 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,011 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5,0 x 10-3 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 8.7 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.1 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Massale oplosbaarheid | 1.4 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.4 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.3 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.1 x 10-3 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-3 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.4 x 10-4 g/l | Ongebufferde water pH 6,97; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,8 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-5 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,9 x 10-6 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.2 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2,9 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,8 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.2 x 10-7 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 8,0 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.9 x 10-7 mol/l | Ongebufferde water pH 6,97; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 721.80 | ||
| pka | 8,60 ± 0,40 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,87 ± 0,20 | 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 | 1,26 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 572,5 ± 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 | |
| Eigendom | Waarde | Voorwaarde | Bron |
| H ACCEPTORS | 12 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 14 | (1) ACD | |
| logp | 6.093 ± 0,720 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 721.80 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 137 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
| Code | Gevarenverklaring | Bron |
| H335 | Kan ademhalingsirritatie veroorzaken | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H319 | Veroorzaakt ernstige irritatie | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H315 | Veroorzaakt huidirritatie | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
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