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C17H19N3O6 Tymidine, α-okso-α-[(fenylmetyl)amino]- (ACI)
CAS-registraasjenûmer
944268-75-1
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 361.35 | - |
| Dichtheid (foarsein) | 1,459 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 8.27±0.10 | Soerste temperatuer: 25 °C |
Kanonike 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
YnChI
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-kaai
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Oare nammen foar dizze stof
α-Oxo-α-[(fenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 opeaske sekwinsje
Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendomswearde Tastân 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; Temperatuer: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 0,13 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,13 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,13 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,13 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,13 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,13 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,14 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,15 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,29 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,5 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 7,2 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,14 g/L | Unbufferd wetter pH 5.68; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 3,7 x 10-4 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,7 x 10-4 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,8 x 10-4 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-4 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 8,0 x 10-4 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,2 x 10-3 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 0,020 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 3,8 x 10-4 mol/L | Unbufferd wetter pH 5.68; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 361.35 | ||
| pKa | 8.27±0.10 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,459 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 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 rotearbere obligaasjes | 7 | (1) ACD | |
| H-akseptors | 9 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor/Akseptor Som | 13 | (1) ACD | |
| logP | -0.212±0.585 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 361.35 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Boarne fan 'e tastân |
| Poaloerflak | 128 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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