![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Uitgelichte afbeelding](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 528.55 | - |
| Smeltpunt (experimenteel) | 129.5-130 ° C | - |
| Kookpunt (voorspeld) | 688,2 ± 65,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 12,51 ± 0,40 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1N = C2OC3C (O) C (OC3N2C = C1) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomere glimlach C (OC [C@H] 1O [C @@] 2 ([C@] ([C @@ H] 1o) (OC = 3N2C = CC (= O) N3) [H]) [H]) (C4 = CC = C (OC) C = C4) (C5 = CC = C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C (OC) C6 = C5) C6 = CC = C6 = C6 = C6
Inchi
Inchi = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-7-19,21-10-14-23 (36-2) 15-11-21) 37-18-24-26 (34) 27-28 (38-24) 32-17- 16-25 (33) 31-29 (32) 39-27/H3-17,24,26-28,34H, 18H2,1-2H3/T24-, 26-, 27+, 28-/M1/S1
Inchi sleutel
Oeirlwhcgaicdw-aogfthlwsa-n
2 andere namen voor deze stof
(2R, 3R, 3AS, 9Ar) -2-[[bis (4-methoxyfenyl) fenylmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-3-hydroxy-6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pyrimidin-6-6-6-6-haal. 6H-Furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] pyrimidine-6-on, 2-[[Bis (4-methoxyfenyl) fenylmethoxy] methyl] -2,3,3a, 9a-
Tetrahydro-3-hydroxy-, [2R- (2a, 3β, 3aβ, 9aβ)]-(zci)
| Eigenschappen beschikbaar |
| Thermisch |
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Smeltpunt | 129.5-130 ° C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosiden, nucleotiden en nucleïnezuren, (2016), 35 (8), 410-425, caplus
| Spectra beschikbaar |
| 1H NMR |
| 13c NMR |
| IR |
| Massa |
Voorspelde eigenschappen
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1360 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1360 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1360 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1350 | 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 | 6080 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 6080 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 6070 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 6060 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.424 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 5.8 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.8 x 10-4 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1.1 x 10-6 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.1 x 10-6 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 528.55 | ||
| pka | 12,51 ± 0,40 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -4.70 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 6.91 x 10-20 TORR | Temp: 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 | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 389,8 ± 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 | 9 | (1) ACD | |
| Eigendom | Waarde | Voorwaarde | Bron |
| H ACCEPTORS | 9 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 10 | (1) ACD | |
| logp | 4.424 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 528.55 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 99.1 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 688,2 ± 65,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 105,96 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 370,0 ± 34,3 ° C | (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
![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)
![C38H49NO7 1- Pyrrolidinedodecaanzuur, 2- [BIS (4-methoxyfenyl) fenylm-ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
![C39H37N5O7 adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′- O-methyl- (9ci, aci)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
