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

ọja

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

Alaye ipilẹ:


Alaye ọja

ọja Tags

Awọn alaye nkan elo

Nọmba iforukọsilẹ CAS

110782-31-5

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

Key Properties Properties Iye Ipo
Òṣuwọn Molikula 887.96 -
pKa (Asọtẹlẹ) 7,87 ± 0,43 Pupọ Epo otutu: 25 °C

Miiran awọn orukọ ati idamo

Ẹ̀RẸ̀ KẸ̀LẸ̀

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 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 Awọn orukọ miiran fun nkan yii

Adenosine,Nbenzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′-O-methyl-, 3 '- [2-cyanoethyl bis (1-methylethyl) phosphoramite] (9CI); 5'-O-(4,4'-dimetoxytrityl)-N6-benzoyl-2′-O-methyladenosine 3′- (2-cyanoethylN,N-diisopropylphosphoramite)

Sipekitira esiperimenta

Spectra wa
13 C NMR
Hetero NMR
Ibi

Awọn ohun-ini asọtẹlẹ

Awọn ohun-ini ti o wa
Ti ibi
Kemikali
Lipinski
Ilana Jẹmọ

Ti ibi

Ohun ini Iye Ipo Orisun
Bioconcentration ifosiwewe 4050 pH 1; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1.08 x 105 pH 2; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 3; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 4; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 5; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 6; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 7; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 pH 8; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 2.10 x 105 pH 9; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 60800 pH 10; Iwọn otutu: 25 °C (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kemikali

Ohun ini Iye Ipo Orisun
Koc Ọdun 1830 pH 1; Iwọn otutu: 25 °C (1) ACD
Koc 48700 pH 2; Iwọn otutu: 25 °C (1) ACD
Koc 4,91 x 105 pH 3; Iwọn otutu: 25 °C (1) ACD
Koc 1,52 x 106 pH 4; Iwọn otutu: 25 °C (1) ACD
Koc 1.90 x 106 pH 5; Iwọn otutu: 25 °C (1) ACD
Koc 1.91 x 106 pH 6; Iwọn otutu: 25 °C (1) ACD
Koc 1,57 x 106 pH 7; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Koc 5,78 x 105 pH 8; Iwọn otutu: 25 °C (1) ACD
Koc 95000 pH 9; Iwọn otutu: 25 °C (1) ACD
Koc 27500 pH 10; Iwọn otutu: 25 °C (1) ACD
logD 6.01 pH 1; Iwọn otutu: 25 °C (1) ACD
logD 7.43 pH 2; Iwọn otutu: 25 °C (1) ACD
logD 8.44 pH 3; Iwọn otutu: 25 °C (1) ACD
logD 8.93 pH 4; Iwọn otutu: 25 °C (1) ACD
logD 9.02 pH 5; Iwọn otutu: 25 °C (1) ACD
logD 9.02 pH 6; Iwọn otutu: 25 °C (1) ACD
logD 8.94 pH 7; Iwọn otutu: 25 °C (1) ACD
logD 8.51 pH 8; Iwọn otutu: 25 °C (1) ACD
logD 7.72 pH 9; Iwọn otutu: 25 °C (1) ACD
logD 7.18 pH 10; Iwọn otutu: 25 °C (1) ACD
logP 9.038 ± 0.723 Iwọn otutu: 25 °C (1) ACD
Ibi Isolubu Agbekale 1,4 x 10-5 g/L Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 0.014 g/L pH 1; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.3 x 10-4 g/L pH 2; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.3 x 10-5 g/L pH 3; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,7 x 10-5 g/L pH 4; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,3 x 10-5 g/L pH 5; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,3 x 10-5 g/L pH 6; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,7 x 10-5 g/L pH 7; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 4.5 x 10-5 g/L pH 8; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 2,8 x 10-4 g/L pH 9; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 9,8 x 10-4 g/L pH 10; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,7 x 10-5 g/L Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C (1) ACD
Solubility Inu inu Molar 1,6 x 10-8 mol/L Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,6 x 10-5 mol/L pH 1; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.0 x 10-7 mol/L pH 2; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.0 x 10-8 mol/L pH 3; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-8 mol/L pH 4; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,5 x 10-8 mol/L pH 5; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Solubility Molar 1,5 x 10-8 mol/L pH 6; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-8 mol/L pH 7; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 5.1 x 10-8 mol/L pH 8; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.1 x 10-7 mol/L pH 9; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1.1 x 10-6 mol/L pH 10; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-8 mol/L Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 887.96    
pKa 7,87 ± 0,43 Pupọ Epo otutu: 25 °C (1) ACD
pKa 3,45 ± 0,70 Pupọ Ipilẹ otutu: 25 °C (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ohun ini Iye Ipo Orisun
Larọwọto Rotatable Bonds 19   (1) ACD
H Awọn olugba 15   (1) ACD
H Awọn oluranlọwọ 1   (1) ACD
H Oluranlọwọ / Olugba Apapọ 16   (1) ACD
logP 9.038 ± 0.723 Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 887.96    

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Ilana Jẹmọ

Ohun ini Iye Orisun ipo
Pola dada Area 178 A2 (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Spectra asọtẹlẹ

Spectra wa
1 H NMR
13 C NMR

GHS Ewu Gbólóhùn

Koodu Gbólóhùn ewu Orisun
H335 Le fa ibinu ti atẹgun Amoye Curated

 

Koodu Gbólóhùn ewu Orisun
H331 Majele ti o ba ti ifasimu Amoye Curated
H319 O fa ibinu oju pataki Amoye Curated
H315 O fa ibinu awọ ara Amoye Curated
H311 Majele ninu olubasọrọ pẹlu awọ ara Amoye Curated
H301+H311+H331 Majele ti o ba gbemi, ni olubasọrọ pẹlu awọ ara tabi ti ifasimu Amoye Curated
H301 Oloro ti o ba gbemi Amoye Curated

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