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C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI)
CAS Registry Number
944268-75-1
| Key Physical Properties | Value | Condition |
| Molecular Weight | 361.35 | - |
| Density (Predicted) | 1.459±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 8.27±0.10 | Most Acidic Temp: 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 Key
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Other Names for this Substance
α -Oxo-α -[(phenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 claimed sequence
Properties available
Biological
Chemical
Density
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Value Condition Source |
| 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 |
| Property | Value | Condition | Source |
| 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 |
| Mass Solubility | 0.13 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.13 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.13 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.13 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.13 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.14 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.15 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.29 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.2 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.14 g/L | Unbuffered Water pH 5.68; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.7 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.8 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.2 x 10-3 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 3.8 x 10-4 mol/L | Unbuffered Water pH 5.68; Temp: 25 °C | (1) ACD |
| Molecular Weight | 361.35 | ||
| pKa | 8.27±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Density | 1.459±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 247.5±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 7 | (1) ACD | |
| H Acceptors | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | -0.212±0.585 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 361.35 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 128 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
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