C50H58N7O9P Adenosine, N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′ – O- (2-methoxyethyl) –, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramite] (ACI)

ọja

C50H58N7O9P Adenosine, N-benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′ – O- (2-methoxyethyl) –, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramite] (ACI)

Alaye ipilẹ:


Alaye ọja

ọja Tags

Awọn alaye nkan elo

Nọmba iforukọsilẹ CAS

251647-53-7

H302

Key Properties Properties Iye Ipo
Òṣuwọn Molikula 932.01 -
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)C1OCCOC)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](OCCOC)[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/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9-) 13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43 -46 (52-32-53-47 (43)56)55-48 (58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1 /s1

InChi Key

VBPYBQBHLYRLHG-HDMAWCRFSA-N

16 Awọn orukọ miiran fun nkan yii

Adenosine,Nbenzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′-O(2-methoxyethyl) -, 3′- [2-cyanoethyl bis (1-methylethyl)

phosphoramite] (9CI); 16: PN: US20030211606 EWE: 19 ti a beere ọkọọkan; 16: PN: US20030212017 EWE: 20 ti a beere ọkọọkan; 17: PN: US20040005569 OJU: 22 ti o ni ẹtọ; 19: PN: US20040006030 EWE: 23 ti a beere ọkọọkan; 19: PN: US20040014047

EWE: 21 so ọkọọkan; 19: PN: US20040014049 EWE: 21 ti a beere ọkọọkan; 20: PN: US20040005570 EWE: 20 beere

ọkọọkan; 20: PN: US20040014048 OJU: 21 ti a beere ọkọọkan; 20: PN: US20040014050 EWE: 20 ti a beere ọkọọkan; 21: PN: U

S20040005565 PAGE: 17- 22 ti a beere ọkọọkan; 21: PN: US20040014051 EWE: 23 ti a beere ọkọọkan; 22: PN: US20040014699 EWE: 20 ti a beere ọkọọkan; 23: PN: US20040006029 EWE: 23 ti a beere ọkọọkan; 23: PN: WO03106645 EWE: 73 so lesese; 94: P N: US20040005707 OJU-iwe: 20 ti a beere fun ọkọọkan

Sipekitira esiperimenta

Spectra wa
1 H NMR
13 C NMR
Hetero NMR

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 2680 pH 1; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 71500 pH 2; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 7.21 x 105 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 8,48 x 105 pH 8; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 1.39 x 105 pH 9; Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 40300 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 1360 pH 1; Iwọn otutu: 25 °C (1) ACD
Koc 36300 pH 2; Iwọn otutu: 25 °C (1) ACD
Koc 3.66 x 105 pH 3; Iwọn otutu: 25 °C (1) ACD
Koc 1.13 x 106 pH 4; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Koc 1,42 x 106 pH 5; Iwọn otutu: 25 °C (1) ACD
Koc 1,42 x 106 pH 6; Iwọn otutu: 25 °C (1) ACD
Koc 1.17 x 106 pH 7; Iwọn otutu: 25 °C (1) ACD
Koc 4.30 x 105 pH 8; Iwọn otutu: 25 °C (1) ACD
Koc 70800 pH 9; Iwọn otutu: 25 °C (1) ACD
Koc Ọdun 20500 pH 10; Iwọn otutu: 25 °C (1) ACD
logD 5.77 pH 1; Iwọn otutu: 25 °C (1) ACD
logD 7.20 pH 2; Iwọn otutu: 25 °C (1) ACD
logD 8.20 pH 3; Iwọn otutu: 25 °C (1) ACD
logD 8.69 pH 4; Iwọn otutu: 25 °C (1) ACD
logD 8.79 pH 5; Iwọn otutu: 25 °C (1) ACD
logD 8.79 pH 6; Iwọn otutu: 25 °C (1) ACD
logD 8.71 pH 7; Iwọn otutu: 25 °C (1) ACD
logD 8.27 pH 8; Iwọn otutu: 25 °C (1) ACD
logD 7.49 pH 9; Iwọn otutu: 25 °C (1) ACD
logD 6.95 pH 10; Iwọn otutu: 25 °C (1) ACD
logP 8.803 ± 0.766 Iwọn otutu: 25 °C (1) ACD
Ibi Isolubu Agbekale 5.4 x 10-5 g/L Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 0.051 g/L pH 1; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,9 x 10-3 g/L pH 2; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,9 x 10-4 g/L pH 3; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 6.0 x 10-5 g/L pH 4; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 4,8 x 10-5 g/L pH 5; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 4,8 x 10-5 g/L pH 6; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.8 x 10-5 g/L pH 7; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,6 x 10-4 g/L pH 8; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 9.3 x 10-4 g/L pH 9; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 3.6 x 10-3 g/L pH 10; Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.7 x 10-5 g/L Omi ti a ko fi silẹ pH 6.97; Iwọn otutu: 25 °C (1) ACD
Solubility Inu inu Molar 5.8 x 10-8 mol/L Iwọn otutu: 25 °C (1) ACD
Solubility Molar 5.5 x 10-5 mol/L pH 1; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 2.0 x 10-6 mol/L pH 2; Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Solubility Molar 2.0 x 10-7 mol/L pH 3; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.4 x 10-8 mol/L pH 4; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 5.1 x 10-8 mol/L pH 5; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 5.1 x 10-8 mol/L pH 6; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.2 x 10-8 mol/L pH 7; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,7 x 10-7 mol / L pH 8; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1.0 x 10-6 mol/L pH 9; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.9 x 10-6 mol/L pH 10; Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.1 x 10-8 mol/L Omi ti a ko fi silẹ pH 6.97; Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 932.01    
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 22   (1) ACD
H Awọn olugba 16   (1) ACD
H Awọn oluranlọwọ 1   (1) ACD
H Oluranlọwọ / Olugba Apapọ 17   (1) ACD
logP 8.803 ± 0.766 Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 932.01    

(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 187 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

Orisun Gbólóhùn Ewu koodu
H302 Ipalara ti o ba gbe Ile-iṣẹ Kemikali ti Yuroopu (ECHA) Isọdi& Aami aami

Oja - Isọdi iwifunni ati isamisi - awọn iwifunni ti o wọpọ julọ, Ile-iṣẹ Kemikali Yuroopu (ECHA)

Isọsọ-sọtọ&Oja Ifipamọ - Isọdi ti iwifunni ati isamisi - awọn iwifunni to ṣe pataki julọ


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