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C17H19N3O6 Thymidin, α -oxo- α -[(phenylmethyl)amino]- (ACI)
CAS Registréierungsnummer
944268-75-1
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 361,35 | - |
| Dicht (virausgesot) | 1,459 ± 0,06 g/cm3 | Temperatur: 20 °C;Press: 760 Torr |
| pKa (virausgesot) | 8,27±0,10 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
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
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
InChI Schlëssel
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Aner Nimm fir dës Substanz
α-Oxo-α-[(phenylmethyl)amino]thymidine (ACI);(BndU);7: PN: WO2020081510 SEQID: 7 ugefrote Sequenz
Eegeschafte verfügbar
Biologesch
Chemesch
Dicht
Lipinski
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1.0 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Wäert Conditioun Quell |
| Koc 18,3 pH 1;Temperatur: 25 °C (1) ACD |
| Koc 18,3 pH 2;Temperatur: 25 °C (1) ACD |
| Koc 18,3 pH 3;Temperatur: 25 °C (1) ACD |
| Koc 18,3 pH 4;Temperatur: 25 °C (1) ACD |
| Koc 18,3 pH 5;Temperatur: 25 °C (1) ACD |
| Koc 18,1 pH 6;Temperatur: 25 °C (1) ACD |
| Koc 16,4 pH 7;Temperatur: 25 °C (1) ACD |
| Koc 8,56 pH 8;Temperatur: 25 °C (1) ACD |
| Koc 1,62 pH 9;Temperatur: 25 °C (1) ACD |
| Koc 1,0 pH 10;Temperatur: 25 °C (1) ACD |
| logD -0,21 pH 1;Temperatur: 25 °C (1) ACD |
| logD -0,21 pH 2;Temperatur: 25 °C (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | -0.21 | pH 3;Temperatur: 25 °C | (1) ACD |
| log D | -0.21 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | -0.21 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | -0.22 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | -0.26 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | -0,54 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | -1.26 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | -1,95 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | -0,212±0,585 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 0,13 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,13 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,13 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,13 g/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,13 g/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,13 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,14 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,15 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,29 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,5 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 7,2 g/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,14 g/l | Ongebuffert Waasser pH 5,68;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 3,7 x 10-4 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,7 x 10-4 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,7 x 10-4 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,7 x 10-4 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,7 x 10-4 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,7 x 10-4 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,8 x 10-4 mol/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,2 x 10-4 mol/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 8,0 x 10-4 mol/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,2 x 10-3 mol/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,020 mol/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 3,8 x 10-4 mol/l | Ongebuffert Waasser pH 5,68;Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 361,35 | ||
| pKa | 8,27±0,10 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,459 ± 0,06 g/cm3 | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volumen | 247,5 ± 3,0 cm3/mol | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 7 | (1) ACD | |
| H Akzepter | 9 | (1) ACD | |
| H Donateuren | 4 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 13 | (1) ACD | |
| logP | -0,212±0,585 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 361,35 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Immobilie | Wäert | Conditioun Quell |
| Polar Fläch Beräich | 128 A2 | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13 C NMR
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