C17H17N5O5 Adenosin, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 371.35 | - |
| Takat Lebur (Eksperimen) | 152 °C | - |
| Ketumpatan (Diramalkan) | 1.70±0.1 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr |
| pKa (Diramalkan) | 7.87±0.43 | Suhu Paling Berasid: 25 °C |
SENYUMAN Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
SENYUM Isomerik 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
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 |
| terma |
terma
| Harta benda | Nilai | keadaan | Sumber |
| Takat lebur | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya;Prosiding - Akademi Sains India, Sains Kimia, (1989), 101(5), 401-13, CAplus
Spectra tersedia
1H NMR
13C NMR
Hetero NMR
IR
| Hartanah tersedia |
| Biologi |
| bahan kimia |
| Ketumpatan |
| Lipinski |
| Berkaitan Struktur |
Biologi
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.83 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.56 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.67 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.68 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.65 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.37 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.16 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
bahan kimia
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 12.6 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10;Suhu: 25 °C | (1) ACD |
| logD | 0.12 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 0.85 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 0.86 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 0.87 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 0.86 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 0.81 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 0.50 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | -0.24 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | -0.89 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 0.868±0.577 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 0.037 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.22 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.056 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.041 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.041 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.037 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.041 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.045 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.089 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.48 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 2.2 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Jisim | 0.041 g/L | Air Tidak Penampan pH 5.93;Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 1.0 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 5.8 x 10-4 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.5 x 10-4 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.1 x 10-4 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.1 x 10-4 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.0 x 10-4 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.1 x 10-4 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.2 x 10-4 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.4 x 10-4 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-3 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 6.0 x 10-3 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.1 x 10-4 mol/L | Air Tidak Penampan pH 5.93;Suhu: 25 °C | (1) ACD |
| Berat Molekul | 371.35 | ||
| pKa | 7.87±0.43 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Paling Asas: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.70±0.1 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr | (1) ACD |
| Isipadu Molar | 217.3±7.0 cm3/mol | Suhu: 20 °C;Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 6 | (1) ACD | |
| H Penerima | 10 | (1) ACD | |
| H Penderma | 4 | (1) ACD | |
| H Jumlah Penderma/Penerima | 14 | (1) ACD | |
| logP | 0.868±0.577 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 371.35 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Berkaitan Struktur
| Harta benda | 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)
Spectra tersedia
1H NMR
13C NMR
| Kod | Kenyataan Bahaya | Sumber |
| H333 | Boleh memudaratkan jika terhidu | Diurus Pakar |
| H303 | Boleh memudaratkan jika tertelan | Diurus Pakar |
| H302 | Merbahaya jika tertelan | Inventori Klasifikasi&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling biasa, Inventori Pengelasan&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling serius |
Senarai Kawal Selia: REACH, TCSI
Maklumat Perniagaan Sulit: Awam
| Sinonim Peraturan | ||
| Adenosin, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide | REACH | - |
| N6-Benzoyladenosine | REACH | - |
Butiran mengikut Negara/Antarabangsa & Senarai Lain Maklumat Negara/Wilayah Tersedia
Ringkasan Kesatuan Eropah
Status Inventori pada Senarai REACH Bahan Berdaftar
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Nombor Senarai Kawal Selia No. EC: 610-251-3
Ringkasan Taiwan
Status Inventori pada TCSI Taiwan Government Ga
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