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

produkto

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

Pangunahing Impormasyon:


Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

251647-53-7

H302

Pangunahing Pisikal na Katangian Halaga Kundisyon
Molekular na Timbang 932.01 -
pKa (Hula) 7.87±0.43 Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical SMILES

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

Susi ng InChI

VPBYBQBHLYRLHG-HDMAWCRFSA-N

16 Iba pang Pangalan para sa Substansyang ito

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

phosphoramidite] (9CI); 16: PN: US20030211606 PAGE: 19 na na-claim na sequence; 16: PN: US20030212017 PAGE: 20 claim na sequence; 17: PN: US20040005569 PAGE: 22 claim na sequence; 19: PN: US20040006030 PAGE: 23 na-claim na sequence; 19: PN: US20040014047

PAGE: 21 inaangkin na pagkakasunud-sunod; 19: PN: US20040014049 PAGE: 21 na-claim na sequence; 20: PN: US20040005570 PAGE: 20 ang na-claim

pagkakasunod-sunod; 20: PN: US20040014048 PAGE: 21 na-claim na pagkakasunud-sunod; 20: PN: US20040014050 PAGE: 20 claim na sequence; 21: PN: U

S20040005565 PAGE: 17- 22 na-claim na pagkakasunod-sunod; 21: PN: US20040014051 PAGE: 23 na-claim na sequence; 22: PN: US20040014699 PAGE: 20 claim na sequence; 23: PN: US20040006029 PAGE: 23 na-claim na sequence; 23: PN: WO03106645 PAGE: 73 inaangkin na pagkakasunud-sunod; 94: P N: US20040005707 PAGE: 20 claimed sequence

Eksperimental na Spectra

Available ang spectra
1 H NMR
13 C NMR
Hetero NMR

Mga Hinulaang Katangian

Available ang mga property
Biyolohikal
Kemikal
Lipinski
Kaugnay na Istruktura

Biyolohikal

Ari-arian Halaga Kundisyon Pinagmulan
Salik ng Bioconcentration 2680 pH 1; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 71500 pH 2; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 7.21 x 105 pH 3; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.00 x 106 pH 4; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.00 x 106 pH 5; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.00 x 106 pH 6; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.00 x 106 pH 7; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 8.48 x 105 pH 8; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 1.39 x 105 pH 9; Temp: 25 °C (1) ACD
Salik ng Bioconcentration 40300 pH 10; Temp: 25 °C (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kemikal

Ari-arian Halaga Kundisyon Pinagmulan
Sinabi ni Koc 1360 pH 1; Temp: 25 °C (1) ACD
Sinabi ni Koc 36300 pH 2; Temp: 25 °C (1) ACD
Sinabi ni Koc 3.66 x 105 pH 3; Temp: 25 °C (1) ACD
Sinabi ni Koc 1.13 x 106 pH 4; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
Sinabi ni Koc 1.42 x 106 pH 5; Temp: 25 °C (1) ACD
Sinabi ni Koc 1.42 x 106 pH 6; Temp: 25 °C (1) ACD
Sinabi ni Koc 1.17 x 106 pH 7; Temp: 25 °C (1) ACD
Sinabi ni Koc 4.30 x 105 pH 8; Temp: 25 °C (1) ACD
Sinabi ni Koc 70800 pH 9; Temp: 25 °C (1) ACD
Sinabi ni Koc 20500 pH 10; Temp: 25 °C (1) ACD
talaD 5.77 pH 1; Temp: 25 °C (1) ACD
talaD 7.20 pH 2; Temp: 25 °C (1) ACD
talaD 8.20 pH 3; Temp: 25 °C (1) ACD
talaD 8.69 pH 4; Temp: 25 °C (1) ACD
talaD 8.79 pH 5; Temp: 25 °C (1) ACD
talaD 8.79 pH 6; Temp: 25 °C (1) ACD
talaD 8.71 pH 7; Temp: 25 °C (1) ACD
talaD 8.27 pH 8; Temp: 25 °C (1) ACD
talaD 7.49 pH 9; Temp: 25 °C (1) ACD
talaD 6.95 pH 10; Temp: 25 °C (1) ACD
logP 8.803±0.766 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 5.4 x 10-5 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.051 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 6.0 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 4.8 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 4.8 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 1.6 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 9.3 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.6 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 5.7 x 10-5 g/L Unbuffered Water pH 6.97; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 5.8 x 10-8 mol/L Temp: 25 °C (1) ACD
Molar Solubility 5.5 x 10-5 mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 2.0 x 10-6 mol/L pH 2; Temp: 25 °C (1) ACD

 

Ari-arian Halaga Kundisyon Pinagmulan
Molar Solubility 2.0 x 10-7 mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 6.4 x 10-8 mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 5.1 x 10-8 mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 5.1 x 10-8 mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 6.2 x 10-8 mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 1.7 x 10-7 mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 1.0 x 10-6 mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-6 mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 6.1 x 10-8 mol/L Unbuffered Water pH 6.97; Temp: 25 °C (1) ACD
Molekular na Timbang 932.01    
pKa 7.87±0.43 Pinakamaasim na Temp: 25 °C (1) ACD
pKa 3.45±0.70 Karamihan sa Pangunahing Temp: 25 °C (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ari-arian Halaga Kundisyon Pinagmulan
Mga Malayang Naiikot na Bono 22   (1) ACD
H Mga Tatanggap 16   (1) ACD
H Mga Donor 1   (1) ACD
H Donor/Acceptor Sum 17   (1) ACD
logP 8.803±0.766 Temp: 25 °C (1) ACD
Molekular na Timbang 932.01    

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kaugnay na Istruktura

Ari-arian Halaga Pinagmulan ng Kondisyon
Polar Surface Area 187 A2 (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Hinulaang Spectra

Available ang spectra
1 H NMR
13 C NMR

Mga Pahayag ng Hazard ng GHS

Pinagmulan ng Pahayag ng Hazard ng Code
H302 Mapanganib kung nalunok Pag-uuri at Pag-label ng European Chemical Agency (ECHA).

Imbentaryo - Notified classification at labeling - pinakakaraniwang notification, European Chemical Agency (ECHA)

Imbentaryo ng Pag-uuri at Pag-label - Na-notify na pag-uuri at pag-label - pinakaseryosong mga abiso


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