C15H21N5O6 guanosine, 2′-O-methyl-N- (2-methyl-1-oxopropyl)-(9ci, ACI)
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 367.36 | - |
| Dichtheid (voorspeld) | 1,68 ± 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 (CO) C (O) C3OC
Isomere glimlach o (c) [c@h] 1 [c@h] (n2c3 = c (n = c2) c (= o) n = c (nc (c (c) c) = o) n3) o [c@h] (co) [c@h] 1O
Inchi
Inchi = 1S/C15H21N5O6/C1-6 (2) 12 (23) 18-15-17-11-8 (13 (24) 19-15) 16-5-20 (11) 14-10 (25-3) 9 (22) 7 (4-21) 26-14/H5-7,9-10,14,21- 22H, 4H2,1-3H3, (H2,17,18,19,23,24)/T7-, 9-, 10-, 14-/M1/S1
Inchi sleutel
Rpulcyxeyodqog-akaijsegsa-n
2 andere namen voor deze stof
2′-O-Methyl-N-(2-methyl-1-oxopropyl) guanosine (ACI);N2-isoButyryl-2′-O-methylguanosine
Spectra beschikbaar
1H NMR
13c NMR
Massa
| 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 | 2.12 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 8.67 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 12.6 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 13.3 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 13.3 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 13.3 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 13.2 | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 12.5 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 7.85 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 1.76 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | -1.26 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | -0.65 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | -0.49 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | -0.47 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | -0.46 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | -0.46 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | -0.47 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | -0.49 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | -0.69 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | -1.34 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | -0.464 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 0,55 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 3,5 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,84 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,59 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,55 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,55 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,55 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,55 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,59 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,96 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,55 g/l | Ongebufferde water pH 6,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,5 x 10-3 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 9,6 x 10-3 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.3 x 10-3 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 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 | 1,5 x 10-3 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 1,5 x 10-3 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-3 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 x 10-3 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.6 x 10-3 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,012 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-3 mol/l | Ongebufferde water pH 6,00; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 367.36 | ||
| 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 | 1,68 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 217,6 ± 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 | 6 | (1) ACD | |
| H ACCEPTORS | 11 | (1) ACD | |
| H Donoren | 4 | (1) ACD | |
| H Donor/Acceptor -som | 15 | (1) ACD | |
| logp | -0.464 ± 0,636 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 367.36 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 147 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
Spectra beschikbaar
13c NMR
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