C15H21N5O6 Guanosin, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 367,36 | - |
| Densitet (forudsagt) | 1,68 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 9,16±0,20 | Mest sure temperatur: 25 °C |
Kanoniske 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-nøgle
RPULCYXEYODQOG-AKAIJSEGSA-N
2 andre navne for dette stof
2′-O-Methyl-N-(2-methyl-1-oxopropyl)guanosin (ACI);N2-isobutyryl-2'-O-methylguanosin
Tilgængelige spektre
1H-NMR
13C NMR
Masse
| Tilgængelige ejendomme |
| 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 | 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| logD | -1,26 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | -0,65 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | -0,49 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | -0,47 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | -0,46 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | -0,46 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | -0,47 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | -0,49 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | -0,69 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | -1,34 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,464±0,636 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 0,55 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,5 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,84 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,59 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,59 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,96 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | Ubufret vand pH 6,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 1,5 x 10-3 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 9,6 x 10-3 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-3 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 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 | 1,5 x 10-3 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,5 x 10-3 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-3 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-3 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,6 x 10-3 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 0,012 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-3 mol/L | Ubufret vand pH 6,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 367,36 | ||
| pKa | 9,16±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 1,73 ± 0,10 | 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 | 1,68 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 217,6±7,0 cm3/mol | Temperatur: 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 | 6 | (1) ACD | |
| H-acceptorer | 11 | (1) ACD | |
| H-donorer | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 15 | (1) ACD | |
| logP | -0,464±0,636 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 367,36 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 147 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
Tilgængelige spektre
13C NMR
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