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C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)
CAS Registry Number
1262015-90-6
| Key Physical Properties | Value | Condition |
| Molecular Weight | 411.41 | - |
| Density (Predicted) | 1.460±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 8.23±0.10 | Most Acidic Temp: 25 °C |
Canonical 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-RCCFBDPRSA-N
3 Other Names for this Substance
α -[(1-Naphthalenylmethyl)amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 claimed sequence
Properties available
Biological
Chemical
Density
Lipinski
Structure Related
| Property | Value | Condition | 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) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Value Condition 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 | Value | Condition | 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 |
| Mass Intrinsic Solubility | 5.3 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.012 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.066 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.30 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | Unbuffered Water pH 6.37; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.3 x 10-5 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-5 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-5 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.4 x 10-4 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.3 x 10-5 mol/L | Unbuffered Water pH 6.37; Temp: 25 °C | (1) ACD |
| Molecular Weight | 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) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | 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) 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 | 0.973±0.586 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 411.41 |
(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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