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C17H19N3O6 Thymidine, α -oxo- α - [(phenylmethyl) amino]- (ACI)
Nomoro ea Registry ea CAS
944268-75-1
| Lintho Tsa Bohlokoa Tsa 'Mele | Boleng | Boemo |
| Boima ba Molek'hule | 361.35 | - |
| Boima (bo boletsoeng esale pele) | 1.459±0.06 g/cm3 | Mocheso: 20 °C; Tobetsa: 760 Torr |
| pKa (E boletsoeng esale pele) | 8.27±0.10 | Mocheso o nang le Asiti ka ho Fetisisa: 25 °C |
Canonical POSISO
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Isomeric SOSOA
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
Senotlolo sa InChi
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Mabitso a Mang a Ntho ena
α -Oxo-α - [(phenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 e tsekoang tatelano
Thepa e teng
Likokoana-hloko
Lik'hemik'hale
Botenya
Lipinski
Sebopeho se Amanang
| Thepa | Boleng | Boemo | Mohloli |
| Bioconcentration Factor | 1.0 | pH 1; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Mocheso: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Mocheso: 25 °C | (1) ACD |
(1) E baloang ho sebelisoa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Mohloli oa Boemo ba Boleng ba Thepa |
| Koc 18.3 pH 1; Mocheso: 25 °C (1) ACD |
| Koc 18.3 pH 2; Mocheso: 25 °C (1) ACD |
| Koc 18.3 pH 3; Mocheso: 25 °C (1) ACD |
| Koc 18.3 pH 4; Mocheso: 25 °C (1) ACD |
| Koc 18.3 pH 5; Mocheso: 25 °C (1) ACD |
| Koc 18.1 pH 6; Mocheso: 25 °C (1) ACD |
| Koc 16.4 pH 7; Mocheso: 25 °C (1) ACD |
| Koc 8.56 pH 8; Mocheso: 25 °C (1) ACD |
| Koc 1.62 pH 9; Mocheso: 25 °C (1) ACD |
| Koc 1.0 pH 10; Mocheso: 25 °C (1) ACD |
| logD -0.21 pH 1; Mocheso: 25 °C (1) ACD |
| logD -0.21 pH 2; Mocheso: 25 °C (1) ACD |
| Thepa | Boleng | Boemo | Mohloli |
| logD | -0.21 | pH 3; Mocheso: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Mocheso: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Mocheso: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Mocheso: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Mocheso: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Mocheso: 25 °C | (1) ACD |
| logD | -1,26 | pH 9; Mocheso: 25 °C | (1) ACD |
| logD | -1,95 | pH 10; Mocheso: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Mocheso: 25 °C | (1) ACD |
| Mass Intrinsic Sollubility | 0.13 g/L | Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.13 g/L | pH 1; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.13 g/L | pH 2; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.13 g/L | pH 3; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.13 g/L | pH 4; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.13 g/L | pH 5; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.14 g/L | pH 6; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.15 g/L | pH 7; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.29 g/L | pH 8; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 1.5 g/L | pH 9; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 7.2 g/L | pH 10; Mocheso: 25 °C | (1) ACD |
| Ho qhibiliha ka bongata | 0.14 g/L | Metsi a sa tsitsang pH 5.68; Mocheso: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.7 x 10-4 mol/L | Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 1; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 2; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 3; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 4; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 5; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 3.8 x 10-4 mol/L | pH 6; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-4 mol/L | pH 7; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-4 mol/L | pH 8; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-3 mol/L | pH 9; Mocheso: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 10; Mocheso: 25 °C | (1) ACD |
| Thepa | Boleng | Boemo | Mohloli |
| Molar Solubility | 3.8 x 10-4 mol/L | Metsi a sa tsitsang pH 5.68; Mocheso: 25 °C | (1) ACD |
| Boima ba Molek'hule | 361.35 | ||
| pKa | 8.27±0.10 | Mocheso o nang le Asiti ka ho Fetisisa: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Mocheso ka ho Fetisisa oa Motheo: 25 °C | (1) ACD |
(1) E baloang ho sebelisoa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Thepa | Boleng | Boemo | Mohloli |
| Botenya | 1.459±0.06 g/cm3 | Mocheso: 20 °C; Tobetsa: 760 Torr | (1) ACD |
| Molumo oa Molar | 247.5±3.0 cm3/mol | Mocheso: 20 °C; Tobetsa: 760 Torr | (1) ACD |
(1) E baloang ho sebelisoa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Thepa | Boleng | Boemo | Mohloli |
| Li-Bonds tse ka fetolehang ka bolokolohi | 7 | (1) ACD | |
| H Ba amohelang | 9 | (1) ACD | |
| H Bafani | 4 | (1) ACD | |
| H Kakaretso ea Mofani/Moamoheli | 13 | (1) ACD | |
| logP | -0.212±0.585 | Mocheso: 25 °C | (1) ACD |
| Boima ba Molek'hule | 361.35 |
(1) E baloang ho sebelisoa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Thepa | Boleng | Mohloli oa Boemo |
| Sebaka sa Polar Surface | 128 A2 | (1) ACD |
(1) E baloang ho sebelisoa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra e fumaneha
1 H NMR
13 C NMR
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