C15H21N5O6 Guanosine, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 367.36 | - |
| Tichtheid (foarsein) | 1,68±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 9,16±0,20 | Meast soere Temp: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OC
Isomere 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 Key
RPULCYXEYODQOG-AKAIJSEGSA-N
2 Oare nammen foar dizze stof
2′-O-Methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI);N2-Isobutyryl-2′-O-methylguanosine
Spectra beskikber
1H NMR
13C NMR
Mis
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10;Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Mass Intrinsic Solubility | 0,55 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,5 g/l | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,84 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,59 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,55 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,55 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,55 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,55 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,59 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,96 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,4 g/l | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,55 g/L | Unbuffered wetter pH 6,00;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,5 x 10-3 mol/l | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 9,6 x 10-3 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-3 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-3 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-3 mol/l | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-3 mol/l | pH 5;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,5 x 10-3 mol/l | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-3 mol/l | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-3 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,6 x 10-3 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,012 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-3 mol/l | Unbuffered wetter pH 6,00;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 367.36 | ||
| pKa | 9,16±0,20 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 1,73±0,10 | Meast Basic Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,68±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 217,6±7,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 6 | (1) ACD | |
| H Aksepteurs | 11 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 15 | (1) ACD | |
| logP | -0.464±0.636 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 367.36 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 147 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
Spectra beskikber
13C NMR
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