C53H66N7O8PSi CAS NỌ.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ – O- [(1,1-dimethylethyl) dimethylsilyl] -, 3′′ - [2-cyanoethyl N, N-bis (1- methylethyl) phosphoramite] (ACI)

ọja

C53H66N7O8PSi CAS NỌ.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ – O- [(1,1-dimethylethyl) dimethylsilyl] -, 3′′ - [2-cyanoethyl N, N-bis (1- methylethyl) phosphoramite] (ACI)

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Nọmba iforukọsilẹ CAS

104992-55-4

Key Properties Properties Iye Ipo
Òṣuwọn Molikula 988.19 -
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)C1O[Si](C)(C)C(C)(C)C )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](O[Si](C) (C)(C)C)(C)C)[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/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-) 17-22-39,40-23-27-42(62-8)28-24-40 )41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59 -35-57-45-48(55-34-56-49 (45)59)58-50(61)38-19-14-12-15-20-38/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47- ,51-,69?/m1/s1

InChi Key

FFXHNCNNHASXCT-RFMFGJHUSA-N

1 Oruko miiran fun Ohun elo yii

Adenosine,Nbenzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′-O- [(1,1-dimethylethyl) dimethylsilyl] -, 3′- [2-cyanoethyl bis (1- methylethyl) phosphoramite] (9CI)

Sipekitira esiperimenta

Spectra wa
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 5.50 x 105 pH 1; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 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 1,00 x 106 pH 9; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1,00 x 106 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 61500 pH 1; Iwọn otutu: 25 °C (1) ACD
Koc 1.64 x 106 pH 2; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 3; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 4; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 5; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 6; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 7; Iwọn otutu: 25 °C (1) ACD
Koc 1,00 x 107 pH 8; Iwọn otutu: 25 °C (1) ACD
Koc 3.20 x 106 pH 9; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Koc 9.24 x 105 pH 10; Iwọn otutu: 25 °C (1) ACD
logD 8.81 pH 1; Iwọn otutu: 25 °C (1) ACD
logD 10.24 pH 2; Iwọn otutu: 25 °C (1) ACD
logD 11.24 pH 3; Iwọn otutu: 25 °C (1) ACD
logD 11.73 pH 4; Iwọn otutu: 25 °C (1) ACD
logD 11.83 pH 5; Iwọn otutu: 25 °C (1) ACD
logD 11.83 pH 6; Iwọn otutu: 25 °C (1) ACD
logD 11.75 pH 7; Iwọn otutu: 25 °C (1) ACD
logD 11.31 pH 8; Iwọn otutu: 25 °C (1) ACD
logD 10.53 pH 9; Iwọn otutu: 25 °C (1) ACD
logD 9.99 pH 10; Iwọn otutu: 25 °C (1) ACD
logP 11.845 ± 0.715 Iwọn otutu: 25 °C (1) ACD
Ibi Isolubu Agbekale 1,2 x 10-5 g/L Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 3.5 x 10-3 g/L pH 1; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,1 x 10-4 g/L pH 2; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 9.9 x 10-6 g/L pH 3; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 3,4 x 10-6 g/L pH 4; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 2,7 x 10-6 g/L pH 5; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 2,7 x 10-6 g/L pH 6; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 3.2 x 10-6 g/L pH 7; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 8.9 x 10-6 g/L pH 8; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 6,3 x 10-5 g/L pH 9; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 4.2 x 10-4 g/L pH 10; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 3.2 x 10-6 g/L Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C (1) ACD
Solubility Inu inu Molar 1.2 x 10-8 mol/L Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.5 x 10-6 mol/L pH 1; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1.1 x 10-7 mol/L pH 2; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1.0 x 10-8 mol/L pH 3; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.4 x 10-9 mol/L pH 4; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 2.7 x 10-9 mol/L pH 5; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 2.7 x 10-9 mol/L pH 6; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.2 x 10-9 mol/L pH 7; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Solubility Molar 9.0 x 10-9 mol/L pH 8; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.4 x 10-8 mol/L pH 9; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 4.2 x 10-7 mol/L pH 10; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.2 x 10-9 mol/L Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 988.19
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 21   (1) ACD
H Awọn olugba 15   (1) ACD
H Awọn oluranlọwọ 1   (1) ACD
H Oluranlọwọ / Olugba Apapọ 16   (1) ACD
logP 11.845 ± 0.715 Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 988.19    

Ti ṣe iṣiro lilo

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

Ilana Jẹmọ

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

To ti ni ilọsiwaju Kemistri Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Spectra asọtẹlẹ

Spectra wa
1 H NMR
13 C NMR


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