C15H21N5O6 Guanosinum, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 367.36 | - |
| Densitas (Praedicta) | 1.68±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 9.16±0.20 | Temperatura Acida Maxima: 25°C |
SMILES canonicae O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OC
SMILES Isomerica 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
Clavis InChI
RPULCYXEYODQOG-AKAIJSEGSA-N
Duo Alia Nomina Huius Substantiae
2′-O-Methyl-N-(2-methyl-1-oxopropyl)guanosinum (ACI);N2-Isobutyryl-2'-Omethylguanosinum
Spectra praesto sunt
1H NMR
13C NMR
Missa
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 1.0 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 2.12 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 8.67 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 12.6 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 13.3 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 13.3 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 13.3 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 13.2 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 12.5 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 7.85 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 1.76 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | -1.26 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | -0.65 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | -0.49 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | -0.47 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | -0.46 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | -0.46 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | -0.47 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | -0.49 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | -0.69 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | -1.34 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | -0.464±0.636 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.55 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.5 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.84 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.59 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.59 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.96 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.4 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.55 g/L | Aqua non tamponata pH 6.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.5 × 10⁻³ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 9.6 × 10⁻³ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻³ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻³ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻³ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻³ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.5 × 10⁻³ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻³ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻³ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.6 × 10⁻³ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.012 mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻³ mol/L | Aqua non tamponata pH 6.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 367.36 | ||
| pKa | 9.16±0.20 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 1.73±0.10 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.68±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 217.6±7.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 6 | (1) ACD | |
| Acceptores H | 11 | (1) ACD | |
| Donatores H | 4 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 15 | (1) ACD | |
| logP | -0.464±0.636 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 367.36 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 147 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
Spectra praesto sunt
13C NMR
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