C15H21N5O6 Guanosin, 2'-O-Methyl-N-(2-Methyl-1-oxopropyl)- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 367,36 | - |
| Dicht (virausgesot) | 1,68 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 9,16 ± 0,20 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OC
Isomeresch SMILES 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 Schlëssel
RPULCYXEYODQOG-AKAIJSEGSA-N
2 Aner Nimm fir dës Substanz
2′-O-Methyl-N-(2-Methyl-1-oxopropyl)guanosin (ACI);N2-Isobutyryl-2′-O- Methylguanosin
Spektrum verfügbar
1H NMR
13C NMR
Mass
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 2.12 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 8,67 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 12.6 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 13.3 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 13.3 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 13.3 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 13.2 | pH 7; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 12.5 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 7,85 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1,76 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | -1.26 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | -0,65 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | -0.49 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | -0.47 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | -0,46 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | -0,46 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | -0.47 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | -0.49 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | -0.69 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | -1.34 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,464±0,636 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 0,55 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,5 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,84 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,59 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,55 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,55 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,55 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,55 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,59 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,96 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,4 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,55 g/l | Ongebuffert Waasser pH 6,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,5 x 10-3 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 9,6 x 10-3 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,3 x 10-3 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-3 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,5 x 10-3 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,5 x 10-3 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 1,5 x 10-3 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,5 x 10-3 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-3 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,6 x 10-3 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,012 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,5 x 10-3 mol/l | Ongebuffert Waasser pH 6,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 367,36 | ||
| pKa | 9,16 ± 0,20 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 1,73±0,10 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,68 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 217,6 ± 7,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 6 | (1) ACD | |
| H Akzepter | 11 | (1) ACD | |
| H Donateuren | 4 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 15 | (1) ACD | |
| logP | -0,464±0,636 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 367,36 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 147 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
Spektrum verfügbar
13C NMR
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