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C21H21N3O6 Thymidine, α – [(1-naftalenylmethyl)amino]- α-oxo- (ACI)
CAS Registry Number
1262015-90-6
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 411.41 | - |
| Tichtheid (foarsein) | 1,460±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 8,23±0,10 | Meast soere Temp: 25 °C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomere 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 Oare nammen foar dizze stof
α -[(1-Naftalenylmethyl)amino]-α-oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 opeaske folchoarder
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 3.23 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.19 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.85 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.40 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Wearde Condition Boarne |
| 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 |
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,012 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,066 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,30 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,3 x 10-3 g/L | Unbuffered wetter pH 6,37; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,3 x 10-5 mol/l | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/l | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-5 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,9 x 10-5 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 7,4 x 10-4 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,3 x 10-5 mol/l | Unbuffered wetter pH 6,37; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 411.41 | ||
| pKa | 8,23±0,10 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -1,90±0,20 | Meast Basic Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,460±0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 281,6±3,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 7 | (1) ACD | |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 13 | (1) ACD | |
| logP | 0.973±0.586 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 411.41 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Polar Surface Area | 128 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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