![C17H19N3O6 Timidin, α -oxo- α -[(fenilmetil)amino]- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C17H19N3O6 Timidin, α -oxo- α -[(fenilmetil)amino]- (ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine.png)
C17H19N3O6 Timidin, α -oxo- α -[(fenilmetil)amino]- (ACI)
Nomer Registry CAS
944268-75-1
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 361.35 | - |
| Kapadhetan (Prediksi) | 1,459±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 8.27±0.10 | Suhu Paling Asam: 25 °C |
SMILES kanonik
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Isomerik SMILES
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O) N1
IngChI
IngChI= 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/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25)/t12-,13+,14+/m0/s1
Kunci Inchi
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Jeneng Liyane kanggo Zat iki
α -Oxo-α -[(fenilmetil)amino]timidin (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 urutan sing diklaim
Properti kasedhiya
biologi
Kimia
Kapadhetan
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | 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) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kondisi Nilai Properti |
| 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 |
| Properti | Nilai | kahanan | 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 |
| Kelarutan Intrinsik Massa | 0,13 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,13 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,13 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,13 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,13 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,13 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,14 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,15 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,29 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,2 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,14 g/L | Banyu Unbuffered pH 5,68; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 3,7 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,7 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,7 x 10-4 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,7 x 10-4 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,7 x 10-4 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,7 x 10-4 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,8 x 10-4 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,2 x 10-4 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 8,0 x 10-4 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,2 x 10-3 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,020 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 3,8 x 10-4 mol/L | Banyu Unbuffered pH 5,68; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 361.35 | ||
| pKa | 8.27±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,459±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 247,5±3,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 7 | (1) ACD | |
| H. Akseptor | 9 | (1) ACD | |
| H. Donor | 4 | (1) ACD | |
| H Jumlah Donor / Akseptor | 13 | (1) ACD | |
| logP | -0,212±0,585 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 361.35 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 128 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1 H NMR
13 C NMR
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