C17H17N5O5 Adenosine, N-Benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 371.35 | - |
| Titik lebur (eksperimen) | 152 ° C. | - |
| Ketumpatan (diramalkan) | 1.70 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (NC1 = NC = NC2 = C1N = CN2C3OC (CO) C (O) C3O) C = 4C = CC = CC4
Isomerik tersenyum o [c@h] 1 [c@h] (n2c = 3c (n = c2) = c (nc (= o) c4 = cc = cc = c4) n = cn3) o [c@h] (c@h] 1o
Inchi
Inchi = 1S/C17H17N5O5/C23-6-10-12 (24) 13 (25) 17 (27-10) 22-8-8-20-11-14 (18-7-19-15 (11) 22) 21-16 (26) 9-4-2-1-3-5-9/ 23-25H, 6H2, (H, 18,19,21,26)/T10-, 12-, 13-, 17-/m1/s1
Kunci Inchi
Nzdwtkfdauooda-cnemsgbdsa-n
3 nama lain untuk bahan ini
Benzamide, n- (9-β-d-ribofuranosyl-9H-purin-6-yl)-(8ci); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Hartanah tersedia |
| Haba |
Haba
| Harta | Nilai | Keadaan | Sumber |
| Titik lebur | 152 ° C. | (1) IC | |
(1) Gopalakrishnan, Vidhya; Prosiding - Akademi Sains India, Sains Kimia, (1989), 101 (5), 401-13, Caplus
Spektrum tersedia
1H NMR
13C NMR
Hetero NMR
IR
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.83 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.56 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.67 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.68 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.65 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.37 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.16 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Keadaan | Sumber |
| KOC | 12.6 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 48.2 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 67.3 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 70.1 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 70.3 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 69.5 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 62.2 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 30.5 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 5.54 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 1.22 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 0.12 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 0.70 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 0.85 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 0.86 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 0.87 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 0.86 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 0.81 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 0.50 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | -0.24 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | -0.89 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 0.868 ± 0.577 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 0.037 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.22 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.056 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.041 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.041 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.037 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.041 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.045 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.089 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.48 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.2 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan Massa | 0.041 g/l | Air yang tidak disengajakan pH 5.93; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1.0 x 10-4 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.8 x 10-4 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.5 x 10-4 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.0 x 10-4 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.2 x 10-4 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.4 x 10-4 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.3 x 10-3 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6.0 x 10-3 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.1 x 10-4 mol/l | Air yang tidak disengajakan pH 5.93; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 371.35 | ||
| PKA | 7.87 ± 0.43 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | 1.39 ± 0.10 | Tempatan paling asas: 25 ° C | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta | Nilai | Keadaan | Sumber |
| Ketumpatan | 1.70 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 217.3 ± 7.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 6 | (1) ACD | |
| H penerima | 10 | (1) ACD | |
| H penderma | 4 | (1) ACD | |
| H penderma/penerima jumlah | 14 | (1) ACD | |
| logp | 0.868 ± 0.577 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 371.35 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 143 A2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
| Kod | Penyata bahaya | Sumber |
| H333 | Mungkin berbahaya jika dihirup | Pakar yang dikendalikan |
| H303 | Mungkin berbahaya jika ditelan | Pakar yang dikendalikan |
| H302 | Berbahaya jika ditelan | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
Senarai pengawalseliaan: Jangkauan, TCSI
Maklumat Perniagaan Rahsia: Awam
| Sinonim pengawalseliaan | ||
| Adenosine, n-benzoyl- | Jangkau, TCSI | - |
| N- {9-[(2R, 3R, 4S, 5R) -3,4-dihydroxy-5- (hydroxymethyl) oxolan-2-yl] -9H-purin-6-yl} benzamide | Mencapai | - |
| N6-Benzoyladenosine | Mencapai | - |
Butiran mengikut maklumat negara/antarabangsa & lain -lain maklumat negara/rantau yang ada
Ringkasan Kesatuan Eropah
Status inventori pada senarai jangkauan bahan berdaftar
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Nombor Senarai Pengawalseliaan EC No.: 610-251-3
Ringkasan Taiwan
Status Inventori di TCSI Taiwan Government Ga
![C50H58N7O9p adenosine, N-benzoyl-5 '-O- [bis (4-methoxyphenyl) phenylmethyl] -2'-O- (2-methoxyethyl)-3 '-[2-cyanoethyl](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine-300x300.png)
![C30H29FN2O7 Uridine, 5'-o- [bis (4-methoxyphenyl) phenylmethyl] -2'-deoxy-2'- fluoro- (9ci, aci)](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine-300x300.jpg)
![C31H30N2O7 6H-furo [2 ', 3': 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2-[bis (4-methoxy phenyl) fenilmethoxy] (2r, 3r, 3as, 9ar)- (9ci, aci)](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo-300x300.jpg)
![C33H39N5O6 L-ornithinamide, N-[(9H-fluoren-9-ylmethoxy) carbonyl] -l-valil-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) Phenyl]-(9ci, ali)](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide-300x300.jpg)
