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C21H21N3O6 thymidine, α - [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)
CAS Subcriptio Number
1262015-90-6
| Key Physical Properties | Precium | Conditio |
| M. Pondus | 411.41 | - |
| Densitas (Predicted) | 1.460±0.06 g/cm3 | Temp: 20 °C;Press: 760 Torr |
| pKa (Predicta) | 8.23±0.10 | Most acidic Temp: 25 °C |
CANONICI SMILES
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomeric SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4
InChI'
InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27; )(H,23,28,29)/t16-,17+,18+/m0/s1
InChI Key
UUDHOSZAWIHGTB-RCFBDPRSA-N
3 Alia nomina huic substantiae
α -[(1-Naphthalenylmethyl)amino]- α -oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 petita sequence
Properties praesto
Biological
Chemical
Density
Lipinski
Structure Related
| Property | Precium | Conditio | Source |
| Bioconcentration Factor | 3.23 | pH 1;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 2;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 3;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 4;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 5;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.19 | pH 6;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.85 | pH 7;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.40 | 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) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Res eae conditione Source |
| Koc 80.5 pH 1;Temp: 25 °C (1) ACD |
| Koc 80.5 pH 2;Temp: 25 °C (1) ACD |
| Koc 80.5 pH 3;Temp: 25 °C (1) ACD |
| Koc 80.5 pH 4;Temp: 25 °C (1) ACD |
| Koc 80.4 pH 5;Temp: 25 °C (1) ACD |
| Koc 79.5 pH 6;Temp: 25 °C (1) ACD |
| Koc 71.1 pH 7;Temp: 25 °C (1) ACD |
| Koc 34.9 pH 8;Temp: 25 °C (1) ACD |
| Koc 6.35 pH 9;Temp: 25 °C (1) ACD |
| Koc 1.39 pH 10;Temp: 25 °C (1) ACD |
| logD 0.97 pH 1;Temp: 25 °C (1) ACD |
| logD 0.97 pH 2;Temp: 25 °C (1) ACD |
| Property | Precium | Conditio | Source |
| logD | 0.97 | pH 3;Temp: 25 °C | (1) ACD |
| logD | 0.97 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 0.97 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 0.97 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 0.92 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 0.61 | pH 8;Temp: 25 °C | (1) ACD |
| logD | -0.13 | pH 9;Temp: 25 °C | (1) ACD |
| logD | -0.79 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Temp: 25 °C | (1) ACD |
| Missa Solubilitas intrinseca | 5.3 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.8 x 10-3 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 0.012 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 0.093 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 0.30 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.3 x 10-3 g/L | Aquam impuberam pH 6.37;Temp: 25 °C | (1) ACD |
| Molares Intrinsicas Solubility | 1.3 x 10-5 mol/L | Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.3 x 10-5 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.4 x 10-5 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.9 x 10-5 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.6 x 10-4 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molares Solubility | 7.4 x 10-4 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Property | Precium | Conditio | Source |
| Molares Solubility | 1.3 x 10-5 mol/L | Aquam impuberam pH 6.37;Temp: 25 °C | (1) ACD |
| M. Pondus | 411.41 | ||
| pKa | 8.23±0.10 | Most acidic Temp: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Precium | Conditio | Source |
| Density | 1.460±0.06 g/cm3 | Temp: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volume | 281.6±3.0 cm3/mol | Temp: 20 °C;Press: 760 Torr | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Precium | Conditio | Source |
| Sponte rotatable vincula | 7 | (1) ACD | |
| H. Acceptores | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 0.973±0.586 | Temp: 25 °C | (1) ACD |
| M. Pondus | 411.41 |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Precium | Conditio Source |
| Superficies Polar Area | 128 A2 | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto
1 H NMR
13 C NMR
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