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

khoom

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

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

110782-31-5

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

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 887.96 ib -
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

N#CCOP(OC1C(OC(N2C= NC=3C(= NC= NC32))=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 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 Lwm lub npe rau cov khoom no

Adenosine,Nbenzoyl-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,N- diisopropylphosphoramidite)

Kev sim Spectra

Spectra muaj
13 C NMR
Hetero NMR
Pawg

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 4 050 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.08 x 105 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2.10 x 105 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 6 0800 pH 10; Kub: 25 ° C (1) ACD

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

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc Xyoo 1830 pH 1; Kub: 25 ° C (1) ACD
Koc 4 8700 pH 2; Kub: 25 ° C (1) ACD
Koc 4.91 x 105 pH 3; Kub: 25 ° C (1) ACD
Koc 1.52 x 106 pH 4; Kub: 25 ° C (1) ACD
Koc 1.90 x 106 pH 5; Kub: 25 ° C (1) ACD
Koc 1.91 x 106 pH 6; Kub: 25 ° C (1) ACD
Koc 1.57 x 106 pH 7; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 5.78 x 105 pH 8; Kub: 25 ° C (1) ACD
Koc 9 5000 pH 9; Kub: 25 ° C (1) ACD
Koc 27500 ib pH 10; Kub: 25 ° C (1) ACD
logD 6.01 Nws pH 1; Kub: 25 ° C (1) ACD
logD 7.43 ib pH 2; Kub: 25 ° C (1) ACD
logD 8.44 ib pH 3; Kub: 25 ° C (1) ACD
logD 8.93 ib pH 4; Kub: 25 ° C (1) ACD
logD 9.02 Nws pH 5; Kub: 25 ° C (1) ACD
logD 9.02 Nws pH 6; Kub: 25 ° C (1) ACD
logD 8.94 ib pH 7; Kub: 25 ° C (1) ACD
logD 8.51 ib pH 8; Kub: 25 ° C (1) ACD
logD 7.72 ib pH 9; Kub: 25 ° C (1) ACD
logD 7.18 Nws pH 10; Kub: 25 ° C (1) ACD
logP 9.038 ± 0.723 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.4 x 10-5 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.014 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 5.3 x 10-4 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 5.3 x 10-5 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-5 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-5 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-5 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-5 g/L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 4.5 x 10-5 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-4 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 9.8 x 10-4 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-5 g/L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.6 x 10-8 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-5 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 6.0 x 10-7 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 6.0 x 10-8 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-8 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-8 mol / L pH 5; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.5 x 10-8 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-8 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 5.1 x 10-8 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 3.1 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-8 mol / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molecular Luj 887.96 ib    
pKa 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.45 ± 0.70 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

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

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 19   (1) ACD
H Txais 15   (1) ACD
H Pub 1   (1) ACD
H Pub/Acceptor Sum 16   (1) ACD
logP 9.038 ± 0.723 Kub: 25 ° C (1) ACD
Molecular Luj 887.96 ib    

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

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 178 A2 (1) ACD

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

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H335 Tej zaum yuav ua rau ua pa ua pa Kws muaj txuj Curated

 

Code Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H331 Toxic yog nqus tau Kws muaj txuj Curated
H319 Ua rau mob qhov muag loj Kws muaj txuj Curated
H315 Ua rau tawv nqaij khaus Kws muaj txuj Curated
H311 Toxic nyob rau hauv kev sib cuag nrog daim tawv nqaij Kws muaj txuj Curated
H301 + H311 + H331 Toxic yog nqos, sib cuag nrog daim tawv nqaij los yog nqus tau pa Kws muaj txuj Curated
H301 Toxic yog nqos Kws muaj txuj Curated

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