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

imveliso

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

Ulwazi olusisiseko:


Iinkcukacha zeMveliso

Iithegi zeMveliso

Iinkcukacha zeZiyobisi

Inombolo yoBhaliso yeCAS

110782-31-5

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

IiPropati zoMzimba eziPhambili Ixabiso Imeko
Ubunzima beMolekyuli 887.96 -
pKa (Kuxelwe kwangaphambili) 7.87±0.43 Owona bushushu be-Acidic Temp: 25 °C

Amanye Amagama kunye neZazi

Uncumo lweCanonical

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

Isomeric UNCUMA

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

Isitshixo se-InchI

AZCGOTUYEPXHMJ-PSVHYZMASA-N

2 Amanye Amagama ale nto

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

ISpectra yoMfuniselo

ISpectra ekhoyo
13 C NMR
Hetero NMR
IMisa

Iipropati eziqikelelweyo

Iipropati ezikhoyo
Ibhayoloji
Ikhemikhali
Lipinski
Ulwakhiwo oluNxulumeneyo

Ibhayoloji

Ipropati Ixabiso Imeko Umthombo
I-Bioconcentration Factor 4050 pH 1; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.08 x 105 pH 2; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 3; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 4; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 5; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 6; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 7; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 8; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 2.10 x 105 pH 9; Ubushushu: 25 °C (1) ACD
I-Bioconcentration Factor 60800 pH 10; Ubushushu: 25 °C (1) ACD

(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)

Ikhemikhali

Ipropati Ixabiso Imeko Umthombo
Koc 1830 pH 1; Ubushushu: 25 °C (1) ACD
Koc 48700 pH 2; Ubushushu: 25 °C (1) ACD
Koc 4.91 x 105 pH 3; Ubushushu: 25 °C (1) ACD
Koc 1.52 x 106 pH 4; Ubushushu: 25 °C (1) ACD
Koc 1.90 x 106 pH 5; Ubushushu: 25 °C (1) ACD
Koc 1.91 x 106 pH 6; Ubushushu: 25 °C (1) ACD
Koc 1.57 x 106 pH 7; Ubushushu: 25 °C (1) ACD

 

Ipropati Ixabiso Imeko Umthombo
Koc 5.78 x 105 pH 8; Ubushushu: 25 °C (1) ACD
Koc 95000 pH 9; Ubushushu: 25 °C (1) ACD
Koc 27500 pH 10; Ubushushu: 25 °C (1) ACD
logD 6.01 pH 1; Ubushushu: 25 °C (1) ACD
logD 7.43 pH 2; Ubushushu: 25 °C (1) ACD
logD 8.44 pH 3; Ubushushu: 25 °C (1) ACD
logD 8.93 pH 4; Ubushushu: 25 °C (1) ACD
logD 9.02 pH 5; Ubushushu: 25 °C (1) ACD
logD 9.02 pH 6; Ubushushu: 25 °C (1) ACD
logD 8.94 pH 7; Ubushushu: 25 °C (1) ACD
logD 8.51 pH 8; Ubushushu: 25 °C (1) ACD
logD 7.72 pH 9; Ubushushu: 25 °C (1) ACD
logD 7.18 pH 10; Ubushushu: 25 °C (1) ACD
logP 9.038±0.723 Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMass Intrinsic 1.4 x 10-5 g/L Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 0.014 g/L pH 1; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 5.3 x 10-4 g/L pH 2; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 5.3 x 10-5 g/L pH 3; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 1.7 x 10-5 g/L pH 4; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 1.3 x 10-5 g/L pH 5; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 1.3 x 10-5 g/L pH 6; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 1.7 x 10-5 g/L pH 7; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 4.5 x 10-5 g/L pH 8; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 2.8 x 10-4 g/L pH 9; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 9.8 x 10-4 g/L pH 10; Ubushushu: 25 °C (1) ACD
Ukunyibilika kobuninzi 1.7 x 10-5 g/L Amanzi angaphazanyiswanga pH 6.99; Ubushushu: 25 °C (1) ACD
I-Molar Intrinsic Solubility 1.6 x 10-8 mol/L Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.6 x 10-5 mol/L pH 1; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 6.0 x 10-7 mol/L pH 2; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 6.0 x 10-8 mol/L pH 3; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.9 x 10-8 mol/L pH 4; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.5 x 10-8 mol/L pH 5; Ubushushu: 25 °C (1) ACD

 

Ipropati Ixabiso Imeko Umthombo
Ukunyibilika kweMolar 1.5 x 10-8 mol/L pH 6; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.9 x 10-8 mol/L pH 7; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 5.1 x 10-8 mol/L pH 8; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 3.1 x 10-7 mol/L pH 9; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.1 x 10-6 mol/L pH 10; Ubushushu: 25 °C (1) ACD
Ukunyibilika kweMolar 1.9 x 10-8 mol/L Amanzi angaphazanyiswanga pH 6.99; Ubushushu: 25 °C (1) ACD
Ubunzima beMolekyuli 887.96    
pKa 7.87±0.43 Owona bushushu be-Acidic Temp: 25 °C (1) ACD
pKa 3.45±0.70 Eyona Tempile iSiseko: 25 °C (1) ACD

(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ipropati Ixabiso Imeko Umthombo
Iibhondi eziGuquguqukayo ngokukhululekileyo 19   (1) ACD
H Abamkeli 15   (1) ACD
H Abaxhasi 1   (1) ACD
H Umnikeli/uMamkeli Isambuku 16   (1) ACD
logP 9.038±0.723 Ubushushu: 25 °C (1) ACD
Ubunzima beMolekyuli 887.96    

(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)

Ulwakhiwo oluNxulumeneyo

Ipropati Ixabiso Umthombo wemeko
Indawo yePolar Surface 178 A2 (1) ACD

(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)

ISpectra eqikelelweyo

ISpectra ekhoyo
1 H NMR
13 C NMR

Iingxelo ze-GHS zobungozi

Ikhowudi Ingxelo yobungozi Umthombo
H335 Inokubangela ukucaphuka kokuphefumla Ingcaphephe iCandwe

 

Ikhowudi Ingxelo yobungozi Umthombo
H331 Ityhefu xa utsaliwe Ingcaphephe iCandwe
H319 Ibangela ukucaphuka kwamehlo okunzulu Ingcaphephe iCandwe
H315 Ibangela ukucaphuka kwesikhumba Ingcaphephe iCandwe
H311 Ityhefu xa udibana nesikhumba Ingcaphephe iCandwe
H301+H311+H331 Ityhefu xa iginyiwe, xa idibene nolusu okanye xa itsaliwe Ingcaphephe iCandwe
H301 Ityhefu xa iginyiwe Ingcaphephe iCandwe

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