C17H17N5O5 Adenosinum, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 371.35 | - |
| Punctum Liquefactionis (Experimentale) | 152°C | - |
| Densitas (Praedicta) | 1.70±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 7.87±0.43 | Temperatura Acida Maxima: 25°C |
SMILES Canonici O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
SMILES Isomerica O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1
Clavis InChI
NZDWTKFDAUOODA-CNEMSGBDSA-N
Tria Alia Nomina Huius Substantiae
Benzamidum, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladenosinum (ACI); N6-Benzoyladenosinum
| Proprietates praesto |
| Thermalis |
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Liquefactionis | 152°C | (1) CI | |
(1) Gopalakrishnan, Vidhya; Acta - Academia Scientiarum Indica, Scientiae Chemicae, (1989), 101(5), 401-13, CAplus.
Spectra praesto sunt
1H NMR
13C NMR
Hetero NMR
IR
| 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 | 1.83 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.56 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.67 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.68 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.65 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.37 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.16 | 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 | 12.6 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 48.2 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 67.3 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 70.1 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 70.3 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 69.5 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 62.2 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 30.5 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 5.54 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 1.22 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 0.12 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 0.70 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 0.85 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 0.86 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 0.87 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 0.86 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 0.81 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 0.50 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | -0.24 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | -0.89 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 0.868±0.577 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.037 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.22 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.056 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.041 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.041 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.037 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.041 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.045 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.089 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.48 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.2 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Massae | 0.041 g/L | Aqua non tamponata pH 5.93; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.0 × 10⁻⁴ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.8 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻⁴ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.1 × 10⁻⁴ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.1 × 10⁻⁴ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.0 × 10⁻⁴ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.1 × 10⁻⁴ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.2 × 10⁻⁴ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.4 × 10⁻⁴ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻³ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.0 × 10⁻³ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.1 × 10⁻⁴ mol/L | Aqua non tamponata pH 5.93; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 371.35 | ||
| pKa | 7.87±0.43 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 1.39±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 | 1.70±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 217.3±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 | 10 | (1) ACD | |
| Donatores H | 4 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 0.868±0.577 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 371.35 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 143 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
| Codex | Declaratio Periculi | Fons |
| H333 | Nocivum esse potest si inhaletur | Periti Curati |
| H303 | Nocivum esse potest si deglutitur | Periti Curati |
| H302 | Nocivum si deglutitur | Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes frequentissimae, Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes gravissimae |
Index Regulationum: REACH, TCSI
Informationes Negotiales Secretae: Publicae
| Synonyma Regulatoria | ||
| Adenosinum, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamidum | ATINGERE | - |
| N6-Benzoyladenosinum | ATINGERE | - |
Singula per Nationem/Internationalem et Alia Indices Informationes Nationis/Regionis Praesto
Summarium Unionis Europaeae
Status Inventarii in Indice Substantiarum Registratarum REACH
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Numerus Indicis Regulatorii (CE): 610-251-3
Summarium Taiwanense
Status Inventarii in TCSI Gubernatione Taiwanensi Ga
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