C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-[(1,1-dimethyletyl)dimethylsilyl]- (9CI, ACI)

produkt

C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-[(1,1-dimethyletyl)dimethylsilyl]- (9CI, ACI)

Basisynformaasje:


Produktdetail

Produktlabels

Fysyske eigenskippen

Wichtige fysike eigenskippen Wearde Betingst
Molekulêr gewicht 787.98 -
Dichtheid (foarsein) 1,23 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr
pKa (Foarsein) 7,87±0,43 Soerste temperatuer: 25 °C

Oare nammen en identifikaasjes

Kanonike SMILES
O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3O[Si](C)(C)C(C)(C)C)C=7C=CC= CC7
Isomere SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
YnChI
InChI=1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(3) 8)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
InChI-kaai
DAZIGOPASNJPCJ-GNECSJIWSA-N
2 Oare nammen foar dizze stof
N-Benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-[(1,1-dimetyletyl)dimetylsilyl]adenosine (ACI); N6-Benzoyl-5′-O-(4,4′-dimetoksytrityl)-2′-O-(tert-butyldimetylsilyl)adenosine

Eksperimintele spektra

Spektra beskikber
1H NMR
Hetero NMR

Foarseine eigenskippen

Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 1.00 x 106 pH 1; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 2; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 3; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 4; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 5; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 6; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 7; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 8; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.00 x 106 pH 9; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 5,41 x 105 pH 10; Temperatuer: 25 °C (1) ACD

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Gemysk

Besit Wearde Betingst Boarne
Koc 2.01 x 106 pH 1; Temperatuer: 25 °C (1) ACD
Koc 6,87 x 106 pH 2; Temperatuer: 25 °C (1) ACD
Koc 9.08 x 106 pH 3; Temperatuer: 25 °C (1) ACD
Koc 9,38 x 106 pH 4; Temperatuer: 25 °C (1) ACD
Koc 9,39 x 106 pH 5; Temperatuer: 25 °C (1) ACD
Koc 9.19 x 106 pH 6; Temperatuer: 25 °C (1) ACD
Koc 7,53 x 106 pH 7; Temperatuer: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Koc 2,73 x 106 pH 8; Temperatuer: 25 °C (1) ACD
Koc 4,48 x 105 pH 9; Temperatuer: 25 °C (1) ACD
Koc 1.31 x 105 pH 10; Temperatuer: 25 °C (1) ACD
logD 9.62 pH 1; Temperatuer: 25 °C (1) ACD
logD 10.15 pH 2; Temperatuer: 25 °C (1) ACD
logD 10.27 pH 3; Temperatuer: 25 °C (1) ACD
logD 10.29 pH 4; Temperatuer: 25 °C (1) ACD
logD 10.29 pH 5; Temperatuer: 25 °C (1) ACD
logD 10.28 pH 6; Temperatuer: 25 °C (1) ACD
logD 10.19 pH 7; Temperatuer: 25 °C (1) ACD
logD 9.75 pH 8; Temperatuer: 25 °C (1) ACD
logD 8.97 pH 9; Temperatuer: 25 °C (1) ACD
logD 8.43 pH 10; Temperatuer: 25 °C (1) ACD
logP 10.291±0.708 Temperatuer: 25 °C (1) ACD
Massa yntrinsike oplosberens 1,1 x 10-6 g/L Temperatuer: 25 °C (1) ACD
Massa-oplosberens 4,8 x 10-6 g/L pH 1; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,4 x 10-6 g/L pH 2; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,1 x 10-6 g/L pH 3; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,0 x 10-6 g/L pH 4; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,0 x 10-6 g/L pH 5; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,0 x 10-6 g/L pH 6; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,3 x 10-6 g/L pH 7; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,5 x 10-6 g/L pH 8; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 2,2 x 10-5 g/L pH 9; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 7,6 x 10-5 g/L pH 10; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 1,3 x 10-6 g/L Unbufferd wetter pH 7.00; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 1,4 x 10-9 mol/L Temperatuer: 25 °C (1) ACD
Molêre oplosberens 6,1 x 10-9 mol/L pH 1; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,8 x 10-9 mol/L pH 2; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,4 x 10-9 mol/L pH 3; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,3 x 10-9 mol/L pH 4; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,3 x 10-9 mol/L pH 5; Temperatuer: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Molêre oplosberens 1,3 x 10-9 mol/L pH 6; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,6 x 10-9 mol/L pH 7; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 4,5 x 10-9 mol/L pH 8; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 2,8 x 10-8 mol/L pH 9; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 9,6 x 10-8 mol/L pH 10; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,6 x 10-9 mol/L Unbufferd wetter pH 7.00; Temp: 25 °C (1) ACD
Molekulêr gewicht 787.98    
pKa 7,87±0,43 Soerste temperatuer: 25 °C (1) ACD
pKa 1.39±0.10 Meast basistemperatuer: 25 °C (1) ACD

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Dichtheid

Besit Wearde Betingst Boarne
Dichtheid 1,23 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr (1) ACD
Molêr folume 639,5 ± 7,0 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)

Lipinski

Besit Wearde Betingst Boarne
Frij rotearbere obligaasjes 14   (1) ACD
H-akseptors 12   (1) ACD
H Donateurs 2   (1) ACD
H Donor/Akseptor Som 14   (1) ACD
logP 10.291±0.708 Temperatuer: 25 °C (1) ACD
Molekulêr gewicht 787.98    

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Struktuer relatearre

Besit Wearde

Betingst

Boarne
Poaloerflak 139 A2 (1) ACD

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Foarseine spektra

Spektra beskikber
1H NMR
13C NMR


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