C17H25N5O7 guanosine, 2′-O- (2-methoxyethyl) -N- (2-methyl-1-oxopropyl)-(9ci, een CI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 411.41 | - |
| Smeltpunt (experimenteel) | 137-139.2 ° C | - |
| Dichtheid (voorspeld) | 1,60 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 8,68 ± 0,20 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1N = C (NC (= O) C (C) C) NC2 = C1N = CN2C3OC (CO) C (O) C3OCCOC
Isomere glimlach o = c1c2 = c (n (c = n2) [c@h] 3 [c@h] (occoc) [c@h] (o) [c @@ h] (co) o3) nc (nc (c (c) c) = o) = n1 = n1
Inchi
Inchi = 1S/C17H25N5O7/C1-8 (2) 14 (25) 20-17-19-13-10 (15 (26) 21-17) 18-7-22 (13) 16-12 (28-5-4-27-3) 11 (24) 9 (6-23) 29-16/H7-9,11-12,16,23-23- 24H, 4-6H2,1-3H3, (H2,19,20,21,25,26)/T9-, 11-, 12-, 16-/M1/S1
Inchi sleutel
IZOOGJIUOCHAAY-UBEDBUPSSA-N
1 andere naam voor deze stof
2′-O- (2-methoxyethyl) -N- (2-methyl-1-oxopropyl) guanosine (ACI)
| Eigenschappen beschikbaar |
| Thermisch |
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Smeltpunt | 137-139.2 ° C | (1) CAS | |
(1) Taj, Shabbir Ali S.; Nucleosiden, nucleotiden en nucleïnezuren, (2008), 27 (9), 1024-1033, caplus
Spectra beschikbaar
1H NMR
13c NMR
IR
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | 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 | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 1.01 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 5.81 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 11.4 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 12.6 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 12.7 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 12.5 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 10.6 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 4.20 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | -2.44 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | -1.60 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | -0.84 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | -0.55 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | -0,50 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | -0,50 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | -0.51 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | -0.58 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | -0.98 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | -1.76 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | -0.497 ± 0,633 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 0,58 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 49 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.0 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.2 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,62 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,58 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,58 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,58 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,70 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.7 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 10 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Massale oplosbaarheid | 0,58 g/l | Ongebufferde water pH 5,98; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,4 x 10-3 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,12 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,017 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.0 x 10-3 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-3 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-3 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-3 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-3 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-3 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.2 x 10-3 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,025 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-3 mol/l | Ongebufferde water pH 5,98; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 411.41 | ||
| pka | 8,68 ± 0,20 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 3,05 ± 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 | 1,60 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 256,2 ± 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 | 12 | (1) ACD | |
| H Donoren | 4 | (1) ACD | |
| H Donor/Acceptor -som | 16 | (1) ACD | |
| logp | -0.497 ± 0,633 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 411.41 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 157 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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