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C17H19N3O6 Timidin, α -oxo- α -[(fenilmetil)amino]- (ACI)
Nombor Pendaftaran CAS
944268-75-1
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 361.35 | - |
| Ketumpatan (Diramalkan) | 1.459±0.06 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr |
| pKa (Diramalkan) | 8.27±0.10 | Suhu Paling Berasid: 25 °C |
SENYUM Canonical
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
SENYUMAN Isomerik
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
InChI
InChI= 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17(20)25)15(23)18-7- 10-4-2-1-3-5-10/j1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25 )/t12-,13+,14+/m0/s1
Kunci InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Nama Lain untuk Bahan ini
α -Oxo-α -[(fenilmetil)amino]timidin (ACI);(BndU);7: PN: WO2020081510 SEQID: 7 urutan yang dituntut
Hartanah tersedia
Biologi
kimia
Ketumpatan
Lipinski
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | 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)
| Sumber Keadaan Nilai Harta |
| Koc 18.3 pH 1;Suhu: 25 °C (1) ACD |
| Koc 18.3 pH 2;Suhu: 25 °C (1) ACD |
| Koc 18.3 pH 3;Suhu: 25 °C (1) ACD |
| Koc 18.3 pH 4;Suhu: 25 °C (1) ACD |
| Koc 18.3 pH 5;Suhu: 25 °C (1) ACD |
| Koc 18.1 pH 6;Suhu: 25 °C (1) ACD |
| Koc 16.4 pH 7;Suhu: 25 °C (1) ACD |
| Koc 8.56 pH 8;Suhu: 25 °C (1) ACD |
| Koc 1.62 pH 9;Suhu: 25 °C (1) ACD |
| Koc 1.0 pH 10;Suhu: 25 °C (1) ACD |
| logD -0.21 pH 1;Suhu: 25 °C (1) ACD |
| logD -0.21 pH 2;Suhu: 25 °C (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| logD | -0.21 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | -0.21 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | -0.21 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | -0.22 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | -0.26 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | -0.54 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | -1.26 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | -1.95 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 0.13 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.13 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.13 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.13 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.13 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.13 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.14 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.15 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.29 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.5 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 7.2 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.14 g/L | Air Tidak Penampan pH 5.68;Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 3.7 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.7 x 10-4 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.7 x 10-4 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.7 x 10-4 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.7 x 10-4 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.7 x 10-4 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 3.8 x 10-4 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 4.2 x 10-4 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 8.0 x 10-4 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 4.2 x 10-3 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 0.020 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Molar | 3.8 x 10-4 mol/L | Air Tidak Penampan pH 5.68;Suhu: 25 °C | (1) ACD |
| Berat Molekul | 361.35 | ||
| pKa | 8.27±0.10 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Suhu Paling Asas: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.459±0.06 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr | (1) ACD |
| Isipadu Molar | 247.5±3.0 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)
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 7 | (1) ACD | |
| H Penerima | 9 | (1) ACD | |
| H Penderma | 4 | (1) ACD | |
| H Jumlah Penderma/Penerima | 13 | (1) ACD | |
| logP | -0.212±0.585 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 361.35 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | Sumber Keadaan |
| Kawasan Permukaan Kutub | 128 A2 | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra tersedia
1 H NMR
13 C NMR
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