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C17H19N3O6 Thymidine, α -oxo- α -[(fenylmethyl)amino]- (ACI)
CAS Registry Number
944268-75-1
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 361.35 | - |
| Tichtheid (foarsein) | 1,459±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 8,27±0,10 | Meast soere Temp: 25 °C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Isomere 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 Key
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Oare nammen foar dizze stof
α -Oxo-α -[(fenylmethyl)amino]thymidine (ACI);(BndU);7: PN: WO2020081510 SEQID: 7 opeaske sequence
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10;Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Wearde Condition Boarne |
| Koc 18,3 pH 1;Temp: 25 °C (1) ACD |
| Koc 18,3 pH 2;Temp: 25 °C (1) ACD |
| Koc 18,3 pH 3;Temp: 25 °C (1) ACD |
| Koc 18,3 pH 4;Temp: 25 °C (1) ACD |
| Koc 18,3 pH 5;Temp: 25 °C (1) ACD |
| Koc 18,1 pH 6;Temp: 25 °C (1) ACD |
| Koc 16,4 pH 7;Temp: 25 °C (1) ACD |
| Koc 8,56 pH 8;Temp: 25 °C (1) ACD |
| Koc 1,62 pH 9;Temp: 25 °C (1) ACD |
| Koc 1,0 pH 10;Temp: 25 °C (1) ACD |
| logD -0,21 pH 1;Temp: 25 °C (1) ACD |
| logD -0,21 pH 2;Temp: 25 °C (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | -0.21 | pH 3;Temp: 25 °C | (1) ACD |
| logD | -0.21 | pH 4;Temp: 25 °C | (1) ACD |
| logD | -0.21 | pH 5;Temp: 25 °C | (1) ACD |
| logD | -0.22 | pH 6;Temp: 25 °C | (1) ACD |
| logD | -0.26 | pH 7;Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 8;Temp: 25 °C | (1) ACD |
| logD | -1.26 | pH 9;Temp: 25 °C | (1) ACD |
| logD | -1.95 | pH 10;Temp: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0,13 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,13 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,13 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,13 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,13 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,13 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,14 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,15 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,29 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,5 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,2 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,14 g/L | Unbuffered wetter pH 5,68;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 3,7 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,8 x 10-4 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-4 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 8,0 x 10-4 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-3 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/l | pH 10;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 3,8 x 10-4 mol/L | Unbuffered wetter pH 5,68;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 361.35 | ||
| pKa | 8,27±0,10 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Meast Basic Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,459±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 247,5±3,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 7 | (1) ACD | |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 13 | (1) ACD | |
| logP | -0.212±0.585 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 361.35 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Polar Surface Area | 128 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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