Home Products C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI)
C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI)
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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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