![C31H30N2O7 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-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 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-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI) Uitgelichte afbeelding](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 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-7- methyl-, (2R,3R,3aS,9aR)- (9ci, ACI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 542.58 | - |
| Kookpunt (voorspeld) | 692,9 ± 65,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 12,51 ± 0,60 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1N = C2OC3C (O) C (OC3N2C = C1C) 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 = c (c) c (= o) n3) [h]) [h]) [h]) (c4 = cc = c (oc) c = c4) (c5 = cc = c (oc) c (oc) c (oc) c (oc) c (oc) c (oc) c0
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20,21-9-21-23 (36-2) 14-10-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/M1/S1
Inchi sleutel
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 andere naam voor deze stof
(2R, 3R, 3AS, 9Ar) -2-[[bis (4-methoxyfenyl) fenylmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-3-hydroxy-7-methyl-6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-tone (aci)
Spectra beschikbaar
1H NMR
13c NMR
Massa
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 2800 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2800 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2790 | 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 | 10200 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 10200 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 10200 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.84 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.839 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 3.6 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.6 x 10-4 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 6,6 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6.7 x 10-7 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 6,6 x 10-7 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 542.58 | ||
| pka | 12,51 ± 0,60 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -4,38 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 3.73 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 | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 404,9 ± 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 | 9 | (1) ACD | |
| H ACCEPTORS | 9 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 10 | (1) ACD | |
| logp | 4.839 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 542.58 |
(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 | 692,9 ± 65,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 106,61 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 372,8 ± 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
![C39H37N5O7 adenosine, N-benzoyl-5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′- O-methyl- (9ci, aci)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
![C20H31NO5 heptaanzuur, 3- hydroxy-5-methyl-4-[[(fenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid-300x300.jpg)
![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)
![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)
![C21H23N3O5 L-oorthine, N5- (aminocarbonyl) -n2-[(9H-fluoren-9-ylmethoxy) carbonyl]-(9ci, aci)](https://cdn.globalso.com/nvchem/C21H23N3O5-L-Ornithine-300x300.jpg)