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C33H35N3O8 Cytidinum, N-acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 601.65 | - |
| Densitas (Praedicta) | 1.28±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 10.19±0.20 | Temperatura Acida Maxima: 25°C |
SMILES Canonicae O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OC)NC(=O)C
SMILES Isomerica C(OC[C@H]¹O[C@H]([C@H](OC)[C@@H]¹O)N²C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30(42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37,39)/t27-,29-,30-,31-/m1/s1
Clavis InChI
FINUHOJILDNELQ-PMFUCWTESA-N
1 Aliud Nomen pro hac Substantia
N-Acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methylcytidinum (ACI)
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 8.87 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 27.8 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | CLXXI | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 515 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCCL | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCCLXVIII | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCCLXVIII | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCCLVII | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 560 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 229 | 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 | 48.6 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | CLII | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 935 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 2820 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 3560 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 3660 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 3660 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 3600 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 3070 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 1250 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 2.14 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 2.64 | pH 2; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 3.43 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 3.91 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 4.01 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 4.02 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 4.02 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 4.01 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 3.94 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 3.55 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 4.021±0.768 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 1.3 × 10⁻³ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.10 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.032 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.2 × 10⁻³ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.7 × 10⁻³ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.4 × 10⁻³ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻³ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻³ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻³ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.6 × 10⁻³ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.9 × 10⁻³ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻³ g/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 2.2 × 10⁻⁶ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.3 × 10⁻⁵ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.6 × 10⁻⁶ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.9 × 10⁻⁶ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.3 × 10⁻⁶ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.2 × 10⁻⁶ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.2 × 10⁻⁶ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.2 × 10⁻⁶ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.6 × 10⁻⁶ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.4 × 10⁻⁶ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 2.2 × 10⁻⁶ mol/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 601.65 | ||
| pKa | 10.19±0.20 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 3.57±0.20 | 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 | 1.28±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 466.5±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 | 11 | (1) ACD | |
| Acceptores H | 11 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 13 | (1) ACD | |
| logP | 4.021±0.768 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 601.65 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 128 A2 | (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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