![C33H35N3O8 cytidine, N-acetyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- methyl- (9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H35N3O8 cytidine, N-acetyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- methyl- (9ci, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine.jpg)
C33H35N3O8 cytidine, N-acetyl-5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- methyl- (9ci, aci)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 601,65 | - |
| Dichtheid (voorspeld) | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 10,19 ± 0,20 | Meest zure temperatuur: 25 ° C |
Canonical SMILES O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OC)NC(=O)C
Isomere glimlach C (OC [C@H] 1o [C@H] ([C@H] (OC) [C @@ H] 1o) N2C (= O) N = C (NC (C) = O) C = C2) (C3 = CC = C (OC) C = C3) (C4 = C (OC) C (OC) C = C4) C4 = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = Cc = C5
Inchi
Inchi = 1S/C33H35N3O8/C1-21 (37) 34-28-18-19-36 (32 (39) 35-28) 31-30 (42-4) 29 (38) 27 (44-31) 20-43-33 (22-8-6-5-7-9-22,23-14-20-20-2010-20-20-2010 15-11-23) 24-12-16-26 (41-3) 17-13-24/H5-19,27,29-31,38H, 20H2,1-4H3, (H, 34,35,37,39)/T27-, 29-, 30-, 31-/M1/S1
Inchi sleutel
Finuhojildnelq-pmfucwtesa-n
1 andere naam voor deze stof
N-acetyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O-methylcytidine (ACI)
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 8.87 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 27.8 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 171 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 515 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 650 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 668 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 668 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 657 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 560 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 229 | 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 | 48.6 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 152 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 935 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 2820 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 3560 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 3660 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 3660 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 3600 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 3070 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 1250 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 2.14 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 2.64 | pH 2; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 3.43 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 3.91 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.01 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.02 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.02 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.01 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 3.94 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.55 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.021 ± 0,768 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 1.3 x 10-3 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,10 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,032 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.2 x 10-3 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.7 x 10-3 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.4 x 10-3 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-3 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-3 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-3 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.6 x 10-3 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.9 x 10-3 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.3 x 10-3 g/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 2.2 x 10-6 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5.3 x 10-5 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 8,6 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.9 x 10-6 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-6 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.2 x 10-6 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.2 x 10-6 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.2 x 10-6 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2,6 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,4 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 2.2 x 10-6 mol/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 601,65 | ||
| pka | 10,19 ± 0,20 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,57 ± 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 | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 466,5 ± 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 | 11 | (1) ACD | |
| H ACCEPTORS | 11 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 13 | (1) ACD | |
| logp | 4.021 ± 0,768 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 601,65 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 128 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
![C21H21N3O6 thymidine, α- [(1-naftalenylmethyl) amino]- α -oxo- (aci)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C47H51FN7O7P adenosine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 '-[2-cyanoethyl N, N-bis (1-methylethyltyl) fosfor amidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci).](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine-300x300.png)
![C50H60N5O10P Cytidine, N-benzoyl-5 ′ -O- [BIS (4-methoxyfenyl) fenylmethyl] -2 ′ -O- (2-methoxyethyl)-5-methyl-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) fosforamidiet] (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci) (Aci).](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine-300x300.png)
![C21H23N3O5 L-oorthine, N5- (aminocarbonyl) -n2-[(9H-fluoren-9-ylmethoxy) carbonyl]-(9ci, aci)](https://cdn.globalso.com/nvchem/C21H23N3O5-L-Ornithine-300x300.jpg)
![C34H39N3O8 cytidine, 5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O- (2-methox yethyl) -5-methyl- (9ci, aci)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)