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C17H19N3O6 Thymidinum, α-oxo- α-[(phenylmethyl)amino]- (ACI)
Numerus Registri CAS
944268-75-1
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 361.35 | - |
| Densitas (Praedicta) | 1.459±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 8.27±0.10 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Subrisus Isomerici
O=C1N([C@@H]²O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(=O)N1
InChI
InChI = 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17(20)25)15(23)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9H2(H,18,23)(H,19,24,25)/t12-,13+,14+/m₀/s₁
Clavis InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
Tria Alia Nomina Huius Substantiae
α-Oxo-α-[(phenylmethyl)amino]thymidinum (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 sequentia vindicata
Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
| 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)
| Fons Conditionis Valoris Proprietatis |
| Koc 18.3 pH 1; Temperatura: 25°C (1) ACD |
| Koc 18.3 pH 2; Temperatura: 25°C (1) ACD |
| Koc 18.3 pH 3; Temperatura: 25°C (1) ACD |
| Koc 18.3 pH 4; Temperatura: 25°C (1) ACD |
| Koc 18.3 pH 5; Temperatura: 25°C (1) ACD |
| Koc 18.1 pH 6; Temperatura: 25°C (1) ACD |
| Koc 16.4 pH 7; Temperatura: 25°C (1) ACD |
| Koc 8.56 pH 8; Temperatura: 25°C (1) ACD |
| Koc 1.62 pH 9; Temperatura: 25°C (1) ACD |
| Koc 1.0 pH 10; Temperatura: 25°C (1) ACD |
| logD -0.21 pH 1; Temperatura: 25°C (1) ACD |
| logD -0.21 pH 2; Temperatura: 25°C (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | -0.21 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | -0.21 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | -0.21 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | -0.22 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | -0.26 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | -0.54 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | -1.26 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | -1.95 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | -0.212±0.585 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.13 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.13 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.13 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.13 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.13 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.13 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.14 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.15 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.29 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.5 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 7.2 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.14 g/L | Aqua non tamponata pH 5.68; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 3.7 × 10⁻⁴ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.7 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.7 × 10⁻⁴ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.7 × 10⁻⁴ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.7 × 10⁻⁴ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.7 × 10⁻⁴ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.8 × 10⁻⁴ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.2 × 10⁻⁴ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.0 × 10⁻⁴ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.2 × 10⁻³ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 0.020 mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 3.8 × 10⁻⁴ mol/L | Aqua non tamponata pH 5.68; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 361.35 | ||
| pKa | 8.27±0.10 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -1.66±0.20 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.459±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 247.5±3.0 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 | 7 | (1) ACD | |
| Acceptores H | 9 | (1) ACD | |
| Donatores H | 4 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 13 | (1) ACD | |
| logP | -0.212±0.585 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 361.35 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Fons Conditionis |
| 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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