![C17H19N3O6 Timidin, α -oxo- α -[(fenilmétil)amino]- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C17H19N3O6 Timidin, α -oxo- α -[(fenilmétil)amino]- (ACI) Gambar Unggul](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine.png)
C17H19N3O6 Timidin, α -oxo- α -[(fenilmétil)amino]- (ACI)
Nomer pendaptaran CAS
944268-75-1
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 361.35 | - |
| Kapadetan (diprediksi) | 1,459±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 8.27±0.10 | Suhu Paling Asam: 25 °C |
SMILES Canonical
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
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/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25)/t12-,13+,14+/m0/s1
Konci InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Ngaran séjén pikeun Zat ieu
α -Oxo-α -[(fenilmétil)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 urutan ngaku
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kaayaan 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 | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 0,13 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,13 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,13 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,13 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,13 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,13 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,14 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,15 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,29 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,2 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,14 g/L | Cai Unbuffered pH 5,68; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 3,7 x 10-4 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,7 x 10-4 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,7 x 10-4 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,7 x 10-4 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,7 x 10-4 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,7 x 10-4 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,8 x 10-4 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,2 x 10-4 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,0 x 10-4 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,2 x 10-3 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,020 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 3,8 x 10-4 mol / L | Cai Unbuffered pH 5,68; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 361.35 | ||
| pKa | 8.27±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,459±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 247,5±3,0 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)
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 7 | (1) ACD | |
| H Akséptor | 9 | (1) ACD | |
| H Donor | 4 | (1) ACD | |
| H Donor / Akséptor Jumlah | 13 | (1) ACD | |
| logP | -0,212±0,585 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 361.35 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 128 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
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