C47H60N7O10P Guanosine, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3'- [2-cyanoethyl N ,N-bis(1-methylethyl)fosforamidite] (ACI)

produkt

C47H60N7O10P Guanosine, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3'- [2-cyanoethyl N ,N-bis(1-methylethyl)fosforamidite] (ACI)

Basisynformaasje:


Produkt Detail

Produkt Tags

Substance Detail

CAS Registry Number

251647-55-9

H302

Key Physical Properties Wearde Betingst
Molekulêr gewicht 914,00 -
pKa (foarsein) 9,16±0,20 Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC =C(OC)C=C5)C6=CC=C(OC)C=C6) N(C(C)C)C(C)C

Isomere SMILES

C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@ H](O1)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C (OC)C=C4)(C5) =CC=C(OC)C=C5)C6=CC=CC=C6

InChI

InChI= 1S/C47H60N7O10P/c1-30(2)43(55)51-46-50-42-39(44(56)52-46)49-29-53(42)45-41(60-27- 26-57-7)40(64-65(62-25-13-24-48)54(31(3)4)32(5)6)38(63-45)28-61-47(33- 14-11-10-12-15-33,34-16-20-36(58-8)21-17-34)35-18-22-37(59-9)23-19-35/h10- 12,14-23,29-32,38,40-41,45H,13,25-28H2,1-9H3,(H2,50,51,52,55,56)/t38-,40-,41- ,45-,65?/m1/s1

InChI Key

LADCDGNEBIQAAU-SBCRAQIVSA-N

17 Oare nammen foar dizze stof

Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3'- [2-cyanoethylbis(1-methylethyl)phosphoramidite] (9CI); 17: PN: US20030212017 PAGE: 20 opeaske sequence; 18: PN: US20030211606 PAGE: 20

opeaske sequence; 19: PN: US20040005569 PAGE: 22 opeaske sequence; 21: PN: US20040006030 PAGE: 23 opeaske sequence; 21: PN: US20040014047 PAGE: 21 opeaske sequence; 21: PN: US20040014049 PAGE: 21 opeaske sequence; 22: PN: US20030198965 PAG

E: 20 opeaske folchoarder; 22: PN: US20040005570 PAGE: 21 opeaske sequence; 22: PN: US20040014048 PAGE: 21 opeaske sequence;

22: PN: US20040014050 PAGE: 21 opeaske sequence; 23: PN: US20040005565 PAGE: 17- 22 opeaske folchoarder; 23: PN: US20040

014051 PAGE: 23 opeaske sequence; 24: PN: US20040014699 PAGE: 21 opeaske sequence; 25: PN: US20040006029 PAGE: 23 opeaske sequence; 25: PN: WO03106645 PAGE: 73 opeaske sequence; 96: PN: US20040005707 PAGE: 21 opeaske folchoarder

Eksperimintele Spectra

Spectra beskikber
13C NMR
Hetero NMR

Foarsein Eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Lipinski
Struktuer Related

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 121 pH 1; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 2580 pH 2; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 23500 pH 3; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 71800 pH 4; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 89800 pH 5; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 92100 pH 6; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 91300 pH 7; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 82500 pH 8; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 42200 pH 9; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 7860 pH 10; Temp: 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 164 pH 1; Temp: 25 °C (1) ACD
Koc 3480 pH 2; Temp: 25 °C (1) ACD
Koc 31700 pH 3; Temp: 25 °C (1) ACD
Koc 96900 pH 4; Temp: 25 °C (1) ACD
Koc 1,21 x 105 pH 5; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Koc 1,24 x 105 pH 6; Temp: 25 °C (1) ACD
Koc 1,23 x 105 pH 7; Temp: 25 °C (1) ACD
Koc 1,11 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 56900 pH 9; Temp: 25 °C (1) ACD
Koc 10600 pH 10; Temp: 25 °C (1) ACD
logD 3.95 pH 1; Temp: 25 °C (1) ACD
logD 5.28 pH 2; Temp: 25 °C (1) ACD
logD 6.24 pH 3; Temp: 25 °C (1) ACD
logD 6.73 pH 4; Temp: 25 °C (1) ACD
logD 6.82 pH 5; Temp: 25 °C (1) ACD
logD 6.83 pH 6; Temp: 25 °C (1) ACD
logD 6.83 pH 7; Temp: 25 °C (1) ACD
logD 6.79 pH 8; Temp: 25 °C (1) ACD
logD 6,50 pH 9; Temp: 25 °C (1) ACD
logD 5.77 pH 10; Temp: 25 °C (1) ACD
logP 6.837±0.764 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 4,4 x 10-4 g/L Temp: 25 °C (1) ACD
Massasolubiliteit 0,34 g/L pH 1; Temp: 25 °C (1) ACD
Massasolubiliteit 0,016 g/L pH 2; Temp: 25 °C (1) ACD
Massasolubiliteit 1,7 x 10-3 g/L pH 3; Temp: 25 °C (1) ACD
Massasolubiliteit 5,7 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Massasolubiliteit 4,6 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Massasolubiliteit 4,4 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Massasolubiliteit 4,5 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Massasolubiliteit 4,9 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Massasolubiliteit 1,0 x 10-3 g/L pH 9; Temp: 25 °C (1) ACD
Massasolubiliteit 5,2 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Massasolubiliteit 4,5 x 10-4 g/L Unbuffered wetter pH 6,99; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 4,8 x 10-7 mol/L Temp: 25 °C (1) ACD
Molêre oplosberens 3,7 x 10-4 mol/L pH 1; Temp: 25 °C (1) ACD
Molêre oplosberens 1,7 x 10-5 mol/L pH 2; Temp: 25 °C (1) ACD
Molêre oplosberens 1,9 x 10-6 mol/L pH 3; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Molêre oplosberens 6,2 x 10-7 mol/L pH 4; Temp: 25 °C (1) ACD
Molêre oplosberens 5,0 x 10-7 mol/L pH 5; Temp: 25 °C (1) ACD
Molêre oplosberens 4,8 x 10-7 mol/L pH 6; Temp: 25 °C (1) ACD
Molêre oplosberens 4,9 x 10-7 mol/L pH 7; Temp: 25 °C (1) ACD
Molêre oplosberens 5,4 x 10-7 mol/L pH 8; Temp: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 9; Temp: 25 °C (1) ACD
Molêre oplosberens 5,7 x 10-6 mol/L pH 10; Temp: 25 °C (1) ACD
Molêre oplosberens 4,9 x 10-7 mol/L Unbuffered wetter pH 6,99; Temp: 25 °C (1) ACD
Molekulêr gewicht 914,00    
pKa 9,16±0,20 Meast soere Temp: 25 °C (1) ACD
pKa 3,45±0,70 Meast Basic Temp: 25 °C (1) ACD

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

Lipinski

Besit Wearde Betingst Boarne
Frij draaibare obligaasjes 22   (1) ACD
H Aksepteurs 17   (1) ACD
H Donateurs 2   (1) ACD
H Donor / Akseptor Sum 19   (1) ACD
logP 6.837±0.764 Temp: 25 °C (1) ACD
Molekulêr gewicht 914,00    

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

Struktuer Related

Besit Wearde Betingst Boarne
Polar Surface Area 203 A2 (1) ACD

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

Foarsein Spectra

Spectra beskikber
1H NMR
13C NMR

GHS Hazard Statements

Code Hazard Statement Boarne
H302 Skealik by ynslikken European Chemical Agency (ECHA) Klassifikaasje en Labeling

Ynventarisaasje - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA)

Ynventarisaasje fan klassifikaasje en etikettering - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes


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