![C36H39N5O8 guanosine, 5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O-methyl- N- (2-methyl-1-oxopropyl)-(9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C36H39N5O8 guanosine, 5′-OO-[BIS (4-methoxyfenyl) fenylmethyl] -2′-O-methyl- N- (2-methyl-1-oxopropyl)-(9ci, ACI) Uitgevoerd beeld](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine.jpg)
C36H39N5O8 guanosine, 5′-O- [BIS (4-methoxyfenyl) fenylmethyl] -2′-O-methyl- N- (2-methyl-1-oxopropyl)-(9ci, ACI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 669.72 | - |
| Dichtheid (voorspeld) | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 9,16 ± 0,20 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1N = C (NC (= O) C (C) C) NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = C (OC) C = C6) C (O) C3OC
Isomere glimlach
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC
= CC = C6
Inchi
InChI=1S/C36H39N5O8/c1-21(2)32(43)39-35-38-31-28(33(44)40-35)37-20-41(31)34-30(47-5)29(42)27(49-34)19-48-36(22-9-7-6-8-10-2 2.23-11-15-25 (45-3) 16-12-23) 24-13-17-26 (46-4) 18-14-24/H6-18,20-21,27,29,29-30,34,42H, 19h2,1-5h3, (H2,38,39,40,43,43,43,43,43,43,43,43,43,43,43,43,43,43,4elijke
-/M1/S1
Inchi sleutel
IsqljoGrnuqhjx-wifiacmtsa-n
1 andere naam voor deze stof
5′-O- [bis (4-methoxyfenyl) fenylmethyl] -2′-O-methyl-N- (2-methyl-1-oxopropyl) guanosine (ACI)
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 797 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2030 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2400 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2450 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2450 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2450 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2420 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 2170 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1070 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 195 | 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 | 3020 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 7680 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 9100 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 9270 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 9290 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 9280 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 9170 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 8220 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 4050 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 737 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.27 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.68 | pH 2; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 4.75 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.76 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.76 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.76 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.76 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.71 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.40 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.66 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 4.763 ± 0,722 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 3.1 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 9,4 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.7 x 10-4 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.1 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.1 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.1 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.1 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.1 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3.5 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.4 x 10-4 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 | 3.1 x 10-4 g/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 4,6 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5,5 x 10-7 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.7 x 10-7 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4,6 x 10-7 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4,6 x 10-7 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4,6 x 10-7 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4,6 x 10-7 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 5.2 x 10-7 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 | 5.8 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 4,6 x 10-7 mol/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 669.72 | ||
| pka | 9,16 ± 0,20 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 1,73 ± 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 | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 494,4 ± 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 | 12 | (1) ACD | |
| H ACCEPTORS | 13 | (1) ACD | |
| H Donoren | 3 | (1) ACD | |
| H Donor/Acceptor -som | 16 | (1) ACD | |
| logp | 4.763 ± 0,722 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 669.72 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 155 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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