C48H54N7O8P Adenosine, N-benzoyl-5' -O- [bis(4-methoxyphenyl)phenylmethyl]-2' - O-methyl-, 3' - [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidite] (ACI)

produkt

C48H54N7O8P Adenosine, N-benzoyl-5' -O- [bis(4-methoxyphenyl)phenylmethyl]-2' - O-methyl-, 3' - [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidite] (ACI)

Basisynformaasje:


Produkt Detail

Produkt Tags

Substance Detail

CAS Registry Number

110782-31-5

H335, H331, H319, H315, H311, H301+H311+H331, H301

Key Fysike Eigenskippen Wearde Betingst
Molekulêr gewicht 887.96 -
pKa (foarsein) 7,87±0,43 Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC)C=C7)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](OC)[C@@ H](O1)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

InChI

InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7) 54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35) -17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8 -13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43- ,47-,64?/m1/s1

InChI Key

AZCGOTUYEPXHMJ-PSVHYZMASA-N

2 Oare nammen foar dizze stof

Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3'- [2-cyanoethylbis(1-methylethyl)phosphoramidite] (9CI); 5′ -O-(4,4'-dimethoxytrityl)-N6-benzoyl-2'-O-methyladenosin 3'- (2-cyanoethylN,N-diisopropylfosforamidite)

Eksperimintele Spectra

Spectra beskikber
13C NMR
Hetero NMR
Mis

Foarsein Eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Lipinski
Struktuer Related

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 4050 pH 1; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,08 x 105 pH 2; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 3; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 4; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 5; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 6; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 7; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1,00 x 106 pH 8; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 2,10 x 105 pH 9; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 60800 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 1830 pH 1; Temp: 25 °C (1) ACD
Koc 48700 pH 2; Temp: 25 °C (1) ACD
Koc 4,91 x 105 pH 3; Temp: 25 °C (1) ACD
Koc 1,52 x 106 pH 4; Temp: 25 °C (1) ACD
Koc 1,90 x 106 pH 5; Temp: 25 °C (1) ACD
Koc 1,91 x 106 pH 6; Temp: 25 °C (1) ACD
Koc 1,57 x 106 pH 7; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Koc 5,78 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 95000 pH 9; Temp: 25 °C (1) ACD
Koc 27500 pH 10; Temp: 25 °C (1) ACD
logD 6.01 pH 1; Temp: 25 °C (1) ACD
logD 7.43 pH 2; Temp: 25 °C (1) ACD
logD 8.44 pH 3; Temp: 25 °C (1) ACD
logD 8.93 pH 4; Temp: 25 °C (1) ACD
logD 9.02 pH 5; Temp: 25 °C (1) ACD
logD 9.02 pH 6; Temp: 25 °C (1) ACD
logD 8.94 pH 7; Temp: 25 °C (1) ACD
logD 8.51 pH 8; Temp: 25 °C (1) ACD
logD 7.72 pH 9; Temp: 25 °C (1) ACD
logD 7.18 pH 10; Temp: 25 °C (1) ACD
logP 9.038±0.723 Temp: 25 °C (1) ACD
Mass yntrinsike oplosberens 1,4 x 10-5 g/L Temp: 25 °C (1) ACD
Massasolubiliteit 0,014 g/L pH 1; Temp: 25 °C (1) ACD
Massasolubiliteit 5,3 x 10-4 g/L pH 2; Temp: 25 °C (1) ACD
Massasolubiliteit 5,3 x 10-5 g/L pH 3; Temp: 25 °C (1) ACD
Massasolubiliteit 1,7 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD
Massasolubiliteit 1,3 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Massasolubiliteit 1,3 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Massasolubiliteit 1,7 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Massasolubiliteit 4,5 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD
Massasolubiliteit 2,8 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Massasolubiliteit 9,8 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Massasolubiliteit 1,7 x 10-5 g/L Unbuffered wetter pH 6,99; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 1,6 x 10-8 mol/L Temp: 25 °C (1) ACD
Molêre oplosberens 1,6 x 10-5 mol/L pH 1; Temp: 25 °C (1) ACD
Molêre oplosberens 6,0 x 10-7 mol/L pH 2; Temp: 25 °C (1) ACD
Molêre oplosberens 6,0 x 10-8 mol/L pH 3; Temp: 25 °C (1) ACD
Molêre oplosberens 1,9 x 10-8 mol/L pH 4; Temp: 25 °C (1) ACD
Molêre oplosberens 1,5 x 10-8 mol/L pH 5; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Molêre oplosberens 1,5 x 10-8 mol/L pH 6; Temp: 25 °C (1) ACD
Molêre oplosberens 1,9 x 10-8 mol/L pH 7; Temp: 25 °C (1) ACD
Molêre oplosberens 5,1 x 10-8 mol/L pH 8; Temp: 25 °C (1) ACD
Molêre oplosberens 3,1 x 10-7 mol/L pH 9; Temp: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 10; Temp: 25 °C (1) ACD
Molêre oplosberens 1,9 x 10-8 mol/L Unbuffered wetter pH 6,99; Temp: 25 °C (1) ACD
Molekulêr gewicht 887.96    
pKa 7,87±0,43 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 19   (1) ACD
H Aksepteurs 15   (1) ACD
H Donateurs 1   (1) ACD
H Donor / Akseptor Sum 16   (1) ACD
logP 9.038±0.723 Temp: 25 °C (1) ACD
Molekulêr gewicht 887.96    

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

Struktuer Related

Besit Wearde Betingst Boarne
Polar Surface Area 178 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

Koade Hazard Statement Boarne
H335 Kin respiratory irritation feroarsaakje Expert Curated

 

Koade Hazard Statement Boarne
H331 Giftich as ynademe Expert Curated
H319 Feroarsaakje serieuze each irritatie Expert Curated
H315 Feroarsaakje hûdirritaasje Expert Curated
H311 Giftich yn kontakt mei hûd Expert Curated
H301+H311+H331 Giftich as ynslikken, yn kontakt mei hûd of ynademe Expert Curated
H301 Giftich as ynslikken Expert Curated

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