C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl)phosphor amidite] (ACI)

pwodwi

C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl)phosphor amidite] (ACI)

Enfòmasyon de baz:


Pwodwi detay

Tags pwodwi

Detay Sibstans

Nimewo Rejis CAS

110782-31-5

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

Pwopriyete fizik kle yo Valè Kondisyon
Pwa molekilè 887,96 -
pKa (Prevwa) 7.87±0.43 Tanperati ki pi asid: 25 °C

Lòt Non ak Idantifyan

SORI Kanonik

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

Souri izomerik

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 kle

AZCGOTUYEPXHMJ-PSVHYZMASA-N

2 Lòt Non pou sibstans sa a

adenozin,N-benzoyl-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis (1-methylethyl)phosphoramidite] (9CI); 5′ -O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N-diizopropilfosforamidit)

Spectre eksperimantal

Spectre ki disponib
13C RMN
Etero RMN
Mass

Pwopriyete Prevwa

Pwopriyete ki disponib
Byolojik
Chimik
Lipinski
Estrikti ki gen rapò

Byolojik

Pwopriyete Valè Kondisyon Sous
Faktè byokonsantrasyon 4050 pH 1; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.08 x 105 pH 2; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 3; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 4; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 5; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 6; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 7; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 1.00 x 106 pH 8; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 2.10 x 105 pH 9; Tanperati: 25 °C (1) ACD
Faktè byokonsantrasyon 60800 pH 10; Tanperati: 25 °C (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Chimik

Pwopriyete Valè Kondisyon Sous
Koc 1830 pH 1; Tanperati: 25 °C (1) ACD
Koc 48700 pH 2; Tanperati: 25 °C (1) ACD
Koc 4.91 x 105 pH 3; Tanperati: 25 °C (1) ACD
Koc 1.52 x 106 pH 4; Tanperati: 25 °C (1) ACD
Koc 1.90 x 106 pH 5; Tanperati: 25 °C (1) ACD
Koc 1.91 x 106 pH 6; Tanperati: 25 °C (1) ACD
Koc 1.57 x 106 pH 7; Tanperati: 25 °C (1) ACD

 

Pwopriyete Valè Kondisyon Sous
Koc 5.78 x 105 pH 8; Tanperati: 25 °C (1) ACD
Koc 95000 pH 9; Tanperati: 25 °C (1) ACD
Koc 27500 pH 10; Tanperati: 25 °C (1) ACD
logD 6.01 pH 1; Tanperati: 25 °C (1) ACD
logD 7.43 pH 2; Tanperati: 25 °C (1) ACD
logD 8.44 pH 3; Tanperati: 25 °C (1) ACD
logD 8.93 pH 4; Tanperati: 25 °C (1) ACD
logD 9.02 pH 5; Tanperati: 25 °C (1) ACD
logD 9.02 pH 6; Tanperati: 25 °C (1) ACD
logD 8.94 pH 7; Tanperati: 25 °C (1) ACD
logD 8.51 pH 8; Tanperati: 25 °C (1) ACD
logD 7.72 pH 9; Tanperati: 25 °C (1) ACD
logD 7.18 pH 10; Tanperati: 25 °C (1) ACD
logP 9.038±0.723 Tanperati: 25 °C (1) ACD
Mass Intrinsèque Solibilite 1.4 x 10-5 g/L Tanperati: 25 °C (1) ACD
Solibilite mas 0.014 g/L pH 1; Tanperati: 25 °C (1) ACD
Solibilite mas 5.3 x 10-4 g/L pH 2; Tanperati: 25 °C (1) ACD
Solibilite mas 5.3 x 10-5 g/L pH 3; Tanperati: 25 °C (1) ACD
Solibilite mas 1.7 x 10-5 g/L pH 4; Tanperati: 25 °C (1) ACD
Solibilite mas 1.3 x 10-5 g/L pH 5; Tanperati: 25 °C (1) ACD
Solibilite mas 1.3 x 10-5 g/L pH 6; Tanperati: 25 °C (1) ACD
Solibilite mas 1.7 x 10-5 g/L pH 7; Tanperati: 25 °C (1) ACD
Solibilite mas 4.5 x 10-5 g/L pH 8; Tanperati: 25 °C (1) ACD
Solibilite mas 2.8 x 10-4 g/L pH 9; Tanperati: 25 °C (1) ACD
Solibilite mas 9.8 x 10-4 g/L pH 10; Tanperati: 25 °C (1) ACD
Solibilite mas 1.7 x 10-5 g/L Dlo san tampon pH 6.99; Tanperati: 25 °C (1) ACD
Solibilite intrinsèque molè 1.6 x 10-8 mol/L Tanperati: 25 °C (1) ACD
Solibilite molè 1.6 x 10-5 mol/L pH 1; Tanperati: 25 °C (1) ACD
Solibilite molè 6.0 x 10-7 mol/L pH 2; Tanperati: 25 °C (1) ACD
Solibilite molè 6.0 x 10-8 mol/L pH 3; Tanperati: 25 °C (1) ACD
Solibilite molè 1.9 x 10-8 mol/L pH 4; Tanperati: 25 °C (1) ACD
Solibilite molè 1.5 x 10-8 mol/L pH 5; Tanperati: 25 °C (1) ACD

 

Pwopriyete Valè Kondisyon Sous
Solibilite molè 1.5 x 10-8 mol/L pH 6; Tanperati: 25 °C (1) ACD
Solibilite molè 1.9 x 10-8 mol/L pH 7; Tanperati: 25 °C (1) ACD
Solibilite molè 5.1 x 10-8 mol/L pH 8; Tanperati: 25 °C (1) ACD
Solibilite molè 3.1 x 10-7 mol/L pH 9; Tanperati: 25 °C (1) ACD
Solibilite molè 1.1 x 10-6 mol/L pH 10; Tanperati: 25 °C (1) ACD
Solibilite molè 1.9 x 10-8 mol/L Dlo san tampon pH 6.99; Tanperati: 25 °C (1) ACD
Pwa molekilè 887,96    
pKa 7.87±0.43 Tanperati ki pi asid: 25 °C (1) ACD
pKa 3.45±0.70 Tanperati ki pi fondamantal: 25 °C (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Pwopriyete Valè Kondisyon Sous
Obligasyon ki ka vire lib 19   (1) ACD
H Aseptè 15   (1) ACD
H Donatè 1   (1) ACD
H Sòm donatè/akseptè 16   (1) ACD
logP 9.038±0.723 Tanperati: 25 °C (1) ACD
Pwa molekilè 887,96    

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Estrikti ki gen rapò

Pwopriyete Valè Sous Kondisyon
Zòn Sifas Polè 178 A2 (1) ACD

(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Spectre prevwa

Spectre ki disponib
1H RMN
13C RMN

Deklarasyon danje GHS

Kòd Deklarasyon danje Sous
H335 Ka lakòz iritasyon respiratwa Ekspè Komisyonè

 

Kòd Deklarasyon danje Sous
H331 Toksik si yo respire Ekspè Komisyonè
H319 Kòz iritasyon je grav Ekspè Komisyonè
H315 Kòz iritasyon po Ekspè Komisyonè
H311 Toksik an kontak ak po Ekspè Komisyonè
H301+H311+H331 Toksik si vale, an kontak ak po oswa lè w respire Ekspè Komisyonè
H301 Toksik si vale Ekspè Komisyonè

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