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

ngwaahịa

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

Ozi bụ isi:


Nkọwa ngwaahịa

Mkpado ngwaahịa

Nkọwa ihe

Nọmba ndekọ CAS

251647-53-7

H302

Njirimara anụ ahụ igodo Uru Ọnọdụ
Ibu molekụla 932.01 -
pKa (buru amụma) 7.87± 0.43 Okpomọkụ kachasị acidic: 25 Celsius

Aha ndị ọzọ na njirimara

Ọchịchị Canonical

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

Igodo InChi

VBYBQBHLYRLHG-HDMAWCRFSA-N

16 Aha ndị ọzọ maka ihe a

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

phosphoramite] (9CI); 16: PN: US20030211606 PEEJI: 19 kwuru usoro; 16: PN: US20030212017 PEEJI: 20 kwuru usoro; 17: PN: US20040005569 PEEJI: 22 kwuru usoro; 19: PN: US20040006030 PEEJI: 23 kwuru usoro; 19: PN: US20040014047

PEEJI: 21 kwuru usoro; 19: PN: US20040014049 PEEJI: 21 kwuru usoro; 20: PN: US20040005570 PEEJI: 20 kwuru

usoro; 20: PN: US20040014048 PEEJI: 21 kwuru usoro; 20: PN: US20040014050 PEEJI: 20 kwuru usoro; 21: PN: U

S20040005565 PEEJI: 17- 22 na-ekwu usoro; 21: PN: US20040014051 PEEJI: 23 kwuru usoro; 22: PN: US20040014699 PEEJI: 20 kwuru usoro; 23: PN: US20040006029 PEEJI: 23 kwuru usoro; 23: PN: WO03106645 PEEJI: 73 kwuru usoro; 94: P N: US20040005707 PEEJI: 20 kwuru usoro

Spectra nnwale

Spectra dị
1H NMR
13C NMR
Hetero NMR

Njirimara amụma

Ngwongwo dị
Usoro ndu
Chemical
Lipinski
Ọdịdị metụtara

Usoro ndu

Ngwongwo Uru Ọnọdụ Isi mmalite
Ihe kpatara bioconcentration 2680 pH 1; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 71500 pH 2; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 7.21 x 105 pH 3; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 1.00 x 106 pH 4; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 1.00 x 106 pH 5; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 1.00 x 106 pH 6; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 1.00 x 106 pH 7; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 8,48 x 105 pH 8; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 1.39 x 105 pH 9; Okpomọkụ: 25 Celsius C (1) ACD
Ihe kpatara bioconcentration 40300 pH 10; Okpomọkụ: 25 Celsius C (1) ACD

(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Ngwongwo Uru Ọnọdụ Isi mmalite
Koc 1360 pH 1; Okpomọkụ: 25 Celsius C (1) ACD
Koc 36300 pH 2; Okpomọkụ: 25 Celsius C (1) ACD
Koc 3,66 x 105 pH 3; Okpomọkụ: 25 Celsius C (1) ACD
Koc 1.13 x 106 pH 4; Okpomọkụ: 25 Celsius C (1) ACD

 

Ngwongwo Uru Ọnọdụ Isi mmalite
Koc 1,42 x 106 pH 5; Okpomọkụ: 25 Celsius C (1) ACD
Koc 1,42 x 106 pH 6; Okpomọkụ: 25 Celsius C (1) ACD
Koc 1.17 x 106 pH 7; Okpomọkụ: 25 Celsius C (1) ACD
Koc 4.30 x 105 pH 8; Okpomọkụ: 25 Celsius C (1) ACD
Koc 70800 pH 9; Okpomọkụ: 25 Celsius C (1) ACD
Koc 20500 pH 10; Okpomọkụ: 25 Celsius C (1) ACD
logD 5.77 pH 1; Okpomọkụ: 25 Celsius C (1) ACD
logD 7.20 pH 2; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.20 pH 3; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.69 pH 4; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.79 pH 5; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.79 pH 6; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.71 pH 7; Okpomọkụ: 25 Celsius C (1) ACD
logD 8.27 pH 8; Okpomọkụ: 25 Celsius C (1) ACD
logD 7.49 pH 9; Okpomọkụ: 25 Celsius C (1) ACD
logD 6.95 pH 10; Okpomọkụ: 25 Celsius C (1) ACD
logP 8.803± 0.766 Okpomọkụ: 25 Celsius C (1) ACD
Ọkachamara Solubility dị n'ime 5.4 x 10-5 g/L Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 0.051 g/L pH 1; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 1.9 x 10-3 g/L pH 2; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 1.9 x 10-4 g/L pH 3; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 6.0 x 10-5 g/L pH 4; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 4.8 x 10-5 g/L pH 5; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 4.8 x 10-5 g/L pH 6; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 5.8 x 10-5 g/L pH 7; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 1.6 x 10-4 g/L pH 8; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 9.3 x 10-4 g/L pH 9; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 3.6 x 10-3 g/L pH 10; Okpomọkụ: 25 Celsius C (1) ACD
Uka Solubility 5.7 x 10-5 g/L Mmiri na-enweghị atụ pH 6.97; Okpomọkụ: 25 Celsius C (1) ACD
Solubility dị n'ime Molar 5.8 x 10-8 mol/L Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 5.5 x 10-5 mol / l pH 1; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 2.0 x 10-6 mol / l pH 2; Okpomọkụ: 25 Celsius C (1) ACD

 

Ngwongwo Uru Ọnọdụ Isi mmalite
Solubility Molar 2.0 x 10-7 mol / l pH 3; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 6.4 x 10-8 mol/L pH 4; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 5.1 x 10-8 mol/L pH 5; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 5.1 x 10-8 mol/L pH 6; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 6.2 x 10-8 mol/L pH 7; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 1.7 x 10-7 mol / l pH 8; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 1.0 x 10-6 mol / l pH 9; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 3.9 x 10-6 mol/L pH 10; Okpomọkụ: 25 Celsius C (1) ACD
Solubility Molar 6.1 x 10-8 mol/L Mmiri na-enweghị atụ pH 6.97; Okpomọkụ: 25 Celsius C (1) ACD
Ibu molekụla 932.01    
pKa 7.87± 0.43 Okpomọkụ kachasị acidic: 25 Celsius (1) ACD
pKa 3.45± 0.70 Okpomọkụ kachasị mma: 25 Celsius (1) ACD

(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ngwongwo Uru Ọnọdụ Isi mmalite
Nkwekọrịta na-agbanwe agbanwe n'efu 22   (1) ACD
H Ndị nnabata 16   (1) ACD
H Ndị na-enye onyinye 1   (1) ACD
H Donor/Anabata Nchikota 17   (1) ACD
logP 8.803± 0.766 Okpomọkụ: 25 Celsius C (1) ACD
Ibu molekụla 932.01    

(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Ọdịdị metụtara

Ngwongwo Uru Isi mmalite ọnọdụ
Mpaghara elu elu 187 A2 (1) ACD

(1) Gbakọọ site na iji Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Spectra buru amụma

Spectra dị
1H NMR
13C NMR

Nkwupụta egwu GHS

Isi mmalite nkwupụta egwu koodu
H302 na-emerụ ma ọ bụrụ na iloro ya European Chemical Agency (ECHA) nhazi ọkwa na akara aha

Ndepụta Ngwaahịa - Nhazi ọkwa na ntinye aha - ọkwa kachasị, European Chemical Agency (ECHA)

Nhazi&Ngwakọta aha - Nhazi ọkwa na ntinye aha - ọkwa kacha njọ


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