C17H25N5O7 Guanosin, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A Cl)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 411,41 | - |
| Smeltepunkt (eksperimentelt) | 137-139,2 °C | - |
| Tæthed (forudsagt) | 1,60±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr |
| pKa (forudsagt) | 8,68±0,20 | Mest sure temperatur: 25 °C |
Kanoniske SMIL 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 nøgle
IZOOGJIUOCHAAY-UBEDBUPSSA-N
1 Andet navn for dette stof
2'-O-(2-Methoxyethyl)-N-(2-methyl-1-oxopropyl)guanosin (ACI)
| Egenskaber til rådighed |
| Termisk |
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Smeltepunkt | 137-139,2 °C | (1) CAS | |
(1) Taj, Shabbir Ali S.; Nucleosider, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus
Spectra tilgængelige
1H NMR
13C NMR
IR
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| logD | -2,44 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | -1,60 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | -0,84 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | -0,55 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | -0,50 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | -0,50 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | -0,51 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | -0,58 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | -0,98 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | -1,76 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,497±0,633 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 0,58 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 49 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 7,0 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,2 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,62 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,58 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,58 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,58 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,70 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 10 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Masseopløselighed | 0,58 g/L | Upufret vand pH 5,98; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,4 x 10-3 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 0,12 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 0,017 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,0 x 10-3 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-3 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-3 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-3 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-3 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10-3 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,2 x 10-3 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 0,025 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-3 mol/L | Upufret vand pH 5,98; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 411,41 | ||
| pKa | 8,68±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,05±0,20 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,60±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
| Molar volumen | 256,2±7,0 cm3/mol | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 9 | (1) ACD | |
| H Acceptorer | 12 | (1) ACD | |
| H Donorer | 4 | (1) ACD | |
| H Donor/Acceptorsum | 16 | (1) ACD | |
| logP | -0,497±0,633 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 411,41 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 157 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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