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C17H19N3O6 Thymidine, α -oxo- α - [(phenylmethyl)amino]- (ACI)
Inombolo Yokubhalisa ye-CAS
944268-75-1
| Izici Zomzimba Eziyinhloko | Inani | Isimo |
| Isisindo samangqamuzana | 361.35 | - |
| Ukuminyana (Kubikezelwe) | 1.459±0.06 g/cm3 | Izinga lokushisa: 20 °C;Cindezela: 760 Torr |
| pKa (Kubikezelwe) | 8.27±0.10 | Izinga Le-Acidic Elikhulu: 25 °C |
I-Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
I-Isomeric SMILES
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
I-InChI
I-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
Ukhiye we-InchI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Amanye Amagama Alesi Sitho
α -Oxo-α - [(phenylmethyl)amino]thymidine (ACI);(BndU);7: PN: WO2020081510 SEQID: 7 ukulandelana okufunwayo
Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
Ukuminyana
I-Lipinski
Okuhlobene Nesakhiwo
| Impahla | Inani | Isimo | Umthombo |
| I-Bioconcentration Factor | 1.0 | i-pH 1;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 2;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | i-pH 3;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | i-pH 4;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 5;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 6;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 7;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 8;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 9;Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 10;Izinga lokushisa: 25 °C | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Umthombo Wesimo Sendawo Yenani |
| I-Koc 18.3 pH 1;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 18.3 pH 2;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 18.3 pH 3;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 18.3 pH 4;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 18.3 pH 5;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 18.1 pH 6;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 16.4 pH 7;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 8.56 pH 8;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 1.62 pH 9;Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 1.0 pH 10;Izinga lokushisa: 25 °C (1) ACD |
| logD -0.21 pH 1;Izinga lokushisa: 25 °C (1) ACD |
| logD -0.21 pH 2;Izinga lokushisa: 25 °C (1) ACD |
| Impahla | Inani | Isimo | Umthombo |
| logD | -0.21 | i-pH 3;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.21 | i-pH 4;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.21 | pH 5;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.22 | pH 6;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.26 | pH 7;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.54 | pH 8;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -1.26 | pH 9;Izinga lokushisa: 25 °C | (1) ACD |
| logD | -1.95 | pH 10;Izinga lokushisa: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Intrinsic Solubility | 0.13 g/L | Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.13 g/L | i-pH 1;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.13 g/L | pH 2;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.13 g/L | i-pH 3;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.13 g/L | i-pH 4;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.13 g/L | pH 5;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.14 g/L | pH 6;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.15 g/L | pH 7;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.29 g/L | pH 8;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 1.5 g/L | pH 9;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 7.2 g/L | pH 10;Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.14 g/L | Amanzi Angakhiqiziwe pH 5.68;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Intrinsic Solubility | 3.7 x 10-4 mol/L | Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.7 x 10-4 mol/L | i-pH 1;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.7 x 10-4 mol/L | pH 2;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.7 x 10-4 mol/L | i-pH 3;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.7 x 10-4 mol/L | i-pH 4;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.7 x 10-4 mol/L | pH 5;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 3.8 x 10-4 mol/L | pH 6;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 4.2 x 10-4 mol/L | pH 7;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 8.0 x 10-4 mol/L | pH 8;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 4.2 x 10-3 mol/L | pH 9;Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 0.020 mol/L | pH 10;Izinga lokushisa: 25 °C | (1) ACD |
| Impahla | Inani | Isimo | Umthombo |
| I-Molar Solubility | 3.8 x 10-4 mol/L | Amanzi Angakhiqiziwe pH 5.68;Izinga lokushisa: 25 °C | (1) ACD |
| Isisindo samangqamuzana | 361.35 | ||
| pKa | 8.27±0.10 | Izinga Le-Acidic Elikhulu: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Izinga Lokushisa Eziyisisekelo: 25 °C | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Isimo | Umthombo |
| Ukuminyana | 1.459±0.06 g/cm3 | Izinga lokushisa: 20 °C;Cindezela: 760 Torr | (1) ACD |
| Ivolumu ye-Molar | 247.5±3.0 cm3/mol | Izinga lokushisa: 20 °C;Cindezela: 760 Torr | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Isimo | Umthombo |
| Amabhondi Ashintshashintshayo Ngokukhululekile | 7 | (1) ACD | |
| H Abamukelayo | 9 | (1) ACD | |
| H Abaxhasi | 4 | (1) ACD | |
| H Isamba Somnikeli/Umamukeli | 13 | (1) ACD | |
| logP | -0.212±0.585 | Izinga lokushisa: 25 °C | (1) ACD |
| Isisindo samangqamuzana | 361.35 |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Umthombo Wesimo |
| Indawo ye-Polar Surface | 128a2 | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
I-Spectra iyatholakala
1 H NMR
13 C NMR
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