C13H19N5O5 Adenosinum, 2′-O-(2-methoxyethylum)- (9Cl, ACI)
Numerus Registri CAS
168427-74-5
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 325.32 | - |
| Punctum Ebullitionis (Praedictum) | 639.0±65.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.70±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 13.12±0.70 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
OCC1OC(N2C = NC = 3C(= NC = NC32)N)C(OCCOC)C1O
Subrisus Isomerici
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3
InChI
InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/
Clavis InChI
PUDXUJRJLRLJIU-QYVSTXNMSA-N
1 Aliud Nomen pro hac Substantia
2′ -O-(2-Methoxyethyl)adenosinum (ACI)
Spectra praesto sunt
1H NMR
13C NMR
Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
Thermalis
| 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 | 1.18 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.31 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.32 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.32 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.32 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.32 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Koc | 1.0 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 1.0 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 3.39 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 19.4 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 38.0 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 42.0 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 42.5 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 42.5 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 42.5 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 42.5 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | -1.94 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | -1.48 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | -0.64 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 0.12 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 0.41 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 0.46 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 0.46 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 0.46 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 0.46 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 0.46 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 0.462±0.647 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 4.2 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 999 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 381 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 55 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.4 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.9 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.2 g/L | Aqua non tamponata pH 8.08; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 0.013 mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.07 mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.17 mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.17 mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.029 mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.015 mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 0.013 mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.013 mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.013 mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.013 mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.013 mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.013 mol/L | Aqua non tamponata pH 8.08; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 325.32 | ||
| pKa | 13.12±0.70 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 3.82±0.10 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 3.35 × 10-17 Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.70±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 191.2±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)
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 8 | (1) ACD | |
| Acceptores H | 10 | (1) ACD | |
| Donatores H | 4 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 0.462±0.647 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 325.32 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Fons Conditionis |
| Area Superficialis Polaris | 138 A2 | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Punctum Ebullitionis | 639.0±65.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 99.17±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 340.2±34.3°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
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