![C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl) amino] - (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI) Ìomhaigh sònraichte](https://www.csnvchem.com/uploads/C17H19N3O6-Thymidine.png)
C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl) amino] - (ACI)
Àireamh Clàraidh CAS
944268-75-1
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 361.35 | - |
| Dùmhlachd (Ro-innse) | 1.459 ± 0.06 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 8.27±0.10 | Teòthachd as searbhach: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
SMILES Isomeric
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
Iuchrach InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Ainmean Eile air son an Fhois so
α -Oxo-α -[(phenylmethyl) amino] thymidine (ACI);(BndU);7: PN: WO2020081510 SEQID: sreath tagraidh 7
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Dùmhlachd
Lipinski
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 1.0 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.0 | pH 10;Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Stòr Suidheachadh Luach Seilbh |
| Koc 18.3 pH 1;Teòthachd: 25 °C (1) ACD |
| Koc 18.3 pH 2;Teòthachd: 25 °C (1) ACD |
| Koc 18.3 pH 3;Teòthachd: 25 °C (1) ACD |
| Koc 18.3 pH 4;Teòthachd: 25 °C (1) ACD |
| Koc 18.3 pH 5;Teòthachd: 25 °C (1) ACD |
| Koc 18.1 pH 6;Teòthachd: 25 °C (1) ACD |
| Koc 16,4 pH 7;Teòthachd: 25 °C (1) ACD |
| Koc 8.56 pH 8;Teòthachd: 25 °C (1) ACD |
| Koc 1.62 pH 9;Teòthachd: 25 °C (1) ACD |
| Koc 1,0 pH 10;Teòthachd: 25 °C (1) ACD |
| logD -0,21 pH 1;Teòthachd: 25 °C (1) ACD |
| logD -0,21 pH 2;Teòthachd: 25 °C (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | -0.21 | pH 3;Teòthachd: 25 °C | (1) ACD |
| logD | -0.21 | pH 4;Teòthachd: 25 °C | (1) ACD |
| logD | -0.21 | pH 5;Teòthachd: 25 °C | (1) ACD |
| logD | -0.22 | pH 6;Teòthachd: 25 °C | (1) ACD |
| logD | -0.26 | pH 7;Teòthachd: 25 °C | (1) ACD |
| logD | -0.54 | pH 8;Teòthachd: 25 °C | (1) ACD |
| logD | -1.26 | pH 9;Teòthachd: 25 °C | (1) ACD |
| logD | -1.95 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 0.13 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.13 g/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.13 g/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.13 g/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.13 g/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.13 g/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.14 g/l | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.15 g / l | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.29 g/l | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.5 g/l | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 7.2 g/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.14 g/l | Uisge gun bhacadh pH 5.68;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 3.7 x 10-4 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.8 x 10-4 mol/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.2 x 10-4 mol/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 8.0 x 10-4 mol/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.2 x 10-3 mol/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 0.020 mol / L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 3.8 x 10-4 mol/L | Uisge gun bhacadh pH 5.68;Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 361.35 | ||
| pKa | 8.27±0.10 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.459 ± 0.06 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 247.5 ± 3.0 cm3 / mol | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 7 | (1) ACD | |
| H Luchd-gabhail | 9 | (1) ACD | |
| H Luchd-tabhartais | 4 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 13 | (1) ACD | |
| logP | -0.212±0.585 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 361.35 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Stòr suidheachadh |
| Raon uachdar Polar | 128 A2 | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1 H NMR
13 C NMR
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