![C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl)amino]- α -oxo- (ACI) Ìomhaigh sònraichte](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine.png)
C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)
Àireamh Clàraidh CAS
1262015-90-6
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 411.41 | - |
| Dùmhlachd (Ro-innse) | 1.460 ± 0.06 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 8.23±0.10 | Teòthachd as searbhach: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
SMILES Isomeric
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@H](O)C4
InChI
InChI = 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 (H,23,28,29)/t16-,17+,18+/m0/s1
Iuchrach InChI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Ainmean Eile air son an Fhois so
α -[(1-Naphthalenylmethyl)amino] - α -oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 sreath tagraidh
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Dùmhlachd
Lipinski
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 3.23 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.23 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.23 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.23 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.23 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.19 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 2.85 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.40 | 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 80,5 pH 1;Teòthachd: 25 °C (1) ACD |
| Koc 80,5 pH 2;Teòthachd: 25 °C (1) ACD |
| Koc 80,5 pH 3;Teòthachd: 25 °C (1) ACD |
| Koc 80,5 pH 4;Teòthachd: 25 °C (1) ACD |
| Koc 80,4 pH 5;Teòthachd: 25 °C (1) ACD |
| Koc 79,5 pH 6;Teòthachd: 25 °C (1) ACD |
| Koc 71.1 pH 7;Teòthachd: 25 °C (1) ACD |
| Koc 34,9 pH 8;Teòthachd: 25 °C (1) ACD |
| Koc 6.35 pH 9;Teòthachd: 25 °C (1) ACD |
| Koc 1.39 pH 10;Teòthachd: 25 °C (1) ACD |
| logD 0,97 pH 1;Teòthachd: 25 °C (1) ACD |
| logD 0,97 pH 2;Teòthachd: 25 °C (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 0.97 | pH 3;Teòthachd: 25 °C | (1) ACD |
| logD | 0.97 | pH 4;Teòthachd: 25 °C | (1) ACD |
| logD | 0.97 | pH 5;Teòthachd: 25 °C | (1) ACD |
| logD | 0.97 | pH 6;Teòthachd: 25 °C | (1) ACD |
| logD | 0.92 | pH 7;Teòthachd: 25 °C | (1) ACD |
| logD | 0.61 | pH 8;Teòthachd: 25 °C | (1) ACD |
| logD | -0.13 | pH 9;Teòthachd: 25 °C | (1) ACD |
| logD | -0.79 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 5.3 x 10-3 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-3 g/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.012 g/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.066 g / L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.30 g / l | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-3 g/L | Uisge gun bhacadh pH 6.37;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 1.3 x 10-5 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.4 x 10-5 mol/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.9 x 10-5 mol/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.6 x 10-4 mol/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.4 x 10-4 mol/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 1.3 x 10-5 mol/L | Uisge gun bhacadh pH 6.37;Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 411.41 | ||
| pKa | 8.23±0.10 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -1.90±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 | 1.460 ± 0.06 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 281.6 ± 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 | 0.973±0.586 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 411.41 |
(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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