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C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)

Substance Detail

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

Other Names and Identifiers

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

Biological

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)

Chemical

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)

Density

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)

Lipinski

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)

Structure Related

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)

Predicted Spectra

Spectra available
1 H NMR
13 C NMR


C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI) Related Video: