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C21H21N3O6 Thymidinum, α-[(1-naphthalenylmethyl)amino]-α-oxo- (ACI)
Numerus Registri CAS
1262015-90-6
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 411.41 | - |
| Densitas (Praedicta) | 1.460±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 8.23±0.10 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
O = C1NC(=O)N(C = C1C(=O)NCC2 = CC = CC = 3C = CC = CC32)C4OC(CO)C(O)C4
Subrisus Isomerici
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]₄O[C@H](CO)[C@@H](O)C4
InChI
InChI = 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10,16-18,25-26H,8-9,11H2,(H22,27)(H23,28,29)/t16-,17+,18+/m₀/s1
Clavis InChI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
Tria Alia Nomina Huius Substantiae
α-[(1-Naphthalenylmethyl)amino]-α-oxothymidinum (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 sequentia vindicata
Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 3.23 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3.23 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3.23 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3.23 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3.23 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3.19 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.85 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.40 | 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 80.5 pH 1; Temperatura: 25°C (1) ACD |
| Koc 80.5 pH 2; Temperatura: 25°C (1) ACD |
| Koc 80.5 pH 3; Temperatura: 25°C (1) ACD |
| Koc 80.5 pH 4; Temperatura: 25°C (1) ACD |
| Koc 80.4 pH 5; Temperatura: 25°C (1) ACD |
| Koc 79.5 pH 6; Temperatura: 25°C (1) ACD |
| Koc 71.1 pH 7; Temperatura: 25°C (1) ACD |
| Koc 34.9 pH 8; Temperatura: 25°C (1) ACD |
| Koc 6.35 pH 9; Temperatura: 25°C (1) ACD |
| Koc 1.39 pH 10; Temperatura: 25°C (1) ACD |
| logD 0.97 pH 1; Temperatura: 25°C (1) ACD |
| logD 0.97 pH 2; Temperatura: 25°C (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 0.97 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 0.97 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 0.97 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 0.97 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 0.92 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 0.61 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | -0.13 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | -0.79 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 0.973±0.586 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 5.3 × 10⁻³ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.8 × 10⁻³ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.012 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.066 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.30 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻³ g/L | Aqua non tamponata pH 6.37; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.3 × 10⁻⁵ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁵ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.9 × 10⁻⁵ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁴ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.4 × 10⁻⁴ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.3 × 10⁻⁵ mol/L | Aqua non tamponata pH 6.37; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 411.41 | ||
| pKa | 8.23±0.10 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -1.90±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 | 1.460±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 281.6±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 | 0.973±0.586 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 411.41 |
(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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