C17H17N5O5 Adénosin, N-benzoil- (7CI, 9CI, ACI) H333, H303, H302
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 371.35 | - |
| Titik Lebur (Percobaan) | 152 °C | - |
| Kapadetan (diprediksi) | 1,70±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Seuri Isomérik 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)22-8-20-11-1 4(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
Konci InChI
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Ngaran séjén pikeun Zat ieu
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI); N-Benzoyladénosin (ACI); N6-benzoyladénosin
| Pasipatan sadia |
| Termal |
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik lebur | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Prosiding - Akademi Élmu India, Élmu Kimia, (1989), 101(5), 401-13, CAplus
Spéktra sadia
1H NMR
13C NMR
Hétéro NMR
IR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.83 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.56 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.67 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.68 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.65 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.37 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.16 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 0,037 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,22 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,056 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,041 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,041 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,037 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,041 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,045 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,089 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,48 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,2 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Massa kaleyuran | 0,041 g/L | Cai Unbuffered pH 5,93; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,0 x 10-4 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,8 x 10-4 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-4 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-4 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-4 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,0 x 10-4 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-4 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,2 x 10-4 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,4 x 10-4 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-3 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,0 x 10-3 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-4 mol / L | Cai Unbuffered pH 5,93; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 371.35 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,70±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 217,3±7,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 6 | (1) ACD | |
| H Akséptor | 10 | (1) ACD | |
| H Donor | 4 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 0,868±0,577 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 371.35 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 143 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H333 | Bisa ngabahayakeun lamun kaseuseup | Ahli Curated |
| H303 | Bisa ngabahayakeun lamun ditelan | Ahli Curated |
| H302 | Ngabahayakeun lamun ngelek | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
Daptar pangaturan: REACH, TCSI
Émbaran Usaha Rahasia: Umum
| Sinonim régulasi | ||
| Adénosin, 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-benzoyladénosin | REACH | - |
Rinci dumasar Nagara / Internasional & Daptar séjén Nagara / Émbaran Wewengkon sadia
Uni Éropa Ringkesan
Status Inventaris dina Daptar REACH Bahan Kadaptar
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Daptar pangaturan Nomer EC No.: 610-251-3
Taiwan Ringkesan
Status Inventaris dina Pamaréntah TCSI Taiwan Ga
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