C17H25N5O7 Guanosine, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A CI)
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 411.41 | - |
| Smeltpunt (eksperiminteel) | 137-139,2 °C | - |
| Tichtheid (foarsein) | 1,60±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 8,68±0,20 | Meast soere Temp: 25 °C |
Kanonyske SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC
Isomere 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 Key
IZOOGJIUOCHAAY-UBEDBUPSSA-N
1 Oare namme foar dizze stof
2'-O-(2-Methoxyethyl)-N-(2-methyl-1-oxopropyl)guanosine (ACI)
| Eigenskippen beskikber |
| Thermal |
Thermal
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 137-139,2 °C | (1) CAS | |
(1) Taj, Shabbir Ali S.;Nucleosiden, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus
Spectra beskikber
1H NMR
13C NMR
IR
| 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 | 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 |
| Mass Intrinsic Solubility | 0,58 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 49 g/l | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,0 g/l | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,2 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,62 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,58 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,58 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,58 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,70 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,7 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 10 g/l | pH 10;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 0,58 g/L | Unbuffered wetter pH 5,98;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,4 x 10-3 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,12 mol/l | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,017 mol/l | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,0 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 | 1,4 x 10-3 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-3 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-3 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-3 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-3 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,025 mol/l | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-3 mol/L | Unbuffered wetter pH 5,98;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 411.41 | ||
| pKa | 8,68±0,20 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 3,05±0,20 | 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 | 1,60±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 256,2±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 | 9 | (1) ACD | |
| H Aksepteurs | 12 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 16 | (1) ACD | |
| logP | -0.497±0.633 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 411.41 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 157 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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