C17H25N5O7 Guanosin, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A CI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 411,41 | - |
| Schmelzpunkt (Experimentell) | 137-139,2 °C | - |
| Dicht (virausgesot) | 1,60 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 8,68±0,20 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC
Isomeresch SMILES 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
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- 24H,4-6H2,1-3H3,(H2,19,20,21) ,25,26)/t9-,11-,12-,16-/m1/s1
InChI Schlëssel
IZOOGJIUOCHAAY-UBEDBUPSSA-N
1 Aneren Numm fir dës Substanz
2'-O-(2-Methoxyethyl)-N-(2-methyl-1-oxopropyl)guanosin (ACI)
| Eegeschafte verfügbar |
| Thermesch |
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Schmelzpunkt | 137-139,2 °C | (1) CAS | |
(1) Taj, Shabbir Ali S.; Nukleosiden, Nukleotiden & Nukleinsäuren, (2008), 27(9), 1024-1033, CAplus
Spektrum verfügbar
1H NMR
13C NMR
IR
| 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 | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 1.01 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 5.81 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 11.4 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 12.6 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 12.7 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 12.5 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 10.6 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 4.20 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | -2.44 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | -1,60 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | -0,84 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | -0,55 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | -0,50 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | -0,50 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | -0.51 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | -0.58 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | -0,98 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | -1,76 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,497±0,633 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 0,58 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 49 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 7,0 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,2 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,62 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,58 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,58 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,58 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,70 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,7 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 10 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Mass Solubilitéit | 0,58 g/l | Ongebuffert Waasser pH 5,98; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,4 x 10-3 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,12 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,017 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,0 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 | 1,4 x 10-3 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-3 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-3 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-3 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,2 x 10-3 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,025 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-3 mol/l | Ongebuffert Waasser pH 5,98; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 411,41 | ||
| pKa | 8,68±0,20 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 3,05±0,20 | 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 | 1,60 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 256,2 ± 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 | 9 | (1) ACD | |
| H Akzepter | 12 | (1) ACD | |
| H Donateuren | 4 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 16 | (1) ACD | |
| logP | -0,497±0,633 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 411,41 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 157 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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