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C21H21N3O6 Tymidine, α-[(1-naftalenylmethyl)amino]-α-okso- (ACI)
CAS-registraasjenûmer
1262015-90-6
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 411.41 | - |
| Dichtheid (foarsein) | 1.460±0.06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 8.23±0.10 | Soerste temperatuer: 25 °C |
Kanonike 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
YnChI
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-kaai
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Oare nammen foar dizze stof
α-[(1-Naftalenylmethyl)amino]-α-oksothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 opeaske sekwinsje
Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 3.23 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.23 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3.19 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.85 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.40 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendomswearde Tastân 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; Temperatuer: 25 °C | (1) ACD |
| logD | 0.97 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 0.97 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 0.97 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 0.92 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 0.61 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 5,3 x 10-3 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,8 x 10-3 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,012 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,066 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,30 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-3 g/L | Unbufferd wetter pH 6.37; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,3 x 10-5 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,3 x 10-5 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-5 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,9 x 10-5 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-4 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,4 x 10-4 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,3 x 10-5 mol/L | Unbufferd wetter pH 6.37; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 411.41 | ||
| pKa | 8.23±0.10 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1.460±0.06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 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 rotearbere obligaasjes | 7 | (1) ACD | |
| H-akseptors | 9 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor/Akseptor Som | 13 | (1) ACD | |
| logP | 0.973±0.586 | Temperatuer: 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 | Boarne fan 'e tastân |
| Poaloerflak | 128 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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