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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 ′-
  • C50H58N7O9P Adenosine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-o- (2-methoxyethyl)-, 3 ′-[2-cyanoethyl n, n-bis (1-methylethyl) phosphoramidite] (aci)

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

Numero ng rehistro ng CAS

251647-53-7

H302

Mga pangunahing katangian ng pisikal Halaga Kundisyon
Molekular na timbang 932.01 -
pka (hinulaang) 7.87 ± 0.43 Karamihan sa acidic temp: 25 ° C.

Iba pang mga pangalan at pagkakakilanlan

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

Ngumiti si Isomeric

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

VPByBQBHLYRLHG-HDMAWCRFSA-N

16 Iba pang mga pangalan para sa sangkap na 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 Pahina: 19 Inaangkin na pagkakasunud -sunod; 16: PN: US20030212017 Pahina: 20 Inaangkin na pagkakasunud -sunod; 17: PN: US20040005569 Pahina: 22 Inaangkin na pagkakasunud -sunod; 19: PN: US20040006030 Pahina: 23 Inaangkin na pagkakasunud -sunod; 19: PN: US20040014047

Pahina: 21 Inaangkin na pagkakasunud -sunod; 19: PN: US20040014049 Pahina: 21 Inaangkin na pagkakasunud -sunod; 20: PN: US20040005570 Pahina: 20 inaangkin

pagkakasunud -sunod; 20: PN: US20040014048 Pahina: 21 Inaangkin na pagkakasunud -sunod; 20: PN: US20040014050 Pahina: 20 Inaangkin na pagkakasunud -sunod; 21: PN: U.

S20040005565 Pahina: 17- 22 Inaangkin ang pagkakasunud-sunod; 21: PN: US20040014051 Pahina: 23 Inaangkin na pagkakasunud -sunod; 22: PN: US20040014699 Pahina: 20 Inaangkin na pagkakasunud -sunod; 23: PN: US20040006029 Pahina: 23 Inaangkin na pagkakasunud -sunod; 23: PN: WO03106645 Pahina: 73 Inaangkin na pagkakasunud -sunod; 94: P N: US20040005707 Pahina: 20 Inaangkin na pagkakasunud -sunod

Eksperimentong spectra

Magagamit ang spectra
1 h nmr
13 C NMR
Hetero nmr

Hinulaang mga pag -aari

Magagamit ang mga pag -aari
Biological
Kemikal
Lipinski
May kaugnayan sa istraktura

Biological

Ari -arian Halaga Kundisyon Pinagmulan
Bioconcentration factor 2680 pH 1; Temp: 25 ° C. (1) ACD
Bioconcentration factor 71500 Ph 2; Temp: 25 ° C. (1) ACD
Bioconcentration factor 7.21 x 105 Ph 3; Temp: 25 ° C. (1) ACD
Bioconcentration factor 1.00 x 106 Ph 4; Temp: 25 ° C. (1) ACD
Bioconcentration factor 1.00 x 106 Ph 5; Temp: 25 ° C. (1) ACD
Bioconcentration factor 1.00 x 106 Ph 6; Temp: 25 ° C. (1) ACD
Bioconcentration factor 1.00 x 106 Ph 7; Temp: 25 ° C. (1) ACD
Bioconcentration factor 8.48 x 105 Ph 8; Temp: 25 ° C. (1) ACD
Bioconcentration factor 1.39 x 105 Ph 9; Temp: 25 ° C. (1) ACD
Bioconcentration factor 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
KOC 1360 pH 1; Temp: 25 ° C. (1) ACD
KOC 36300 Ph 2; Temp: 25 ° C. (1) ACD
KOC 3.66 x 105 Ph 3; Temp: 25 ° C. (1) ACD
KOC 1.13 x 106 Ph 4; Temp: 25 ° C. (1) ACD

 

Ari -arian Halaga Kundisyon Pinagmulan
KOC 1.42 x 106 Ph 5; Temp: 25 ° C. (1) ACD
KOC 1.42 x 106 Ph 6; Temp: 25 ° C. (1) ACD
KOC 1.17 x 106 Ph 7; Temp: 25 ° C. (1) ACD
KOC 4.30 x 105 Ph 8; Temp: 25 ° C. (1) ACD
KOC 70800 Ph 9; Temp: 25 ° C. (1) ACD
KOC 20500 Ph 10; Temp: 25 ° C. (1) ACD
logd 5.77 pH 1; Temp: 25 ° C. (1) ACD
logd 7.20 Ph 2; Temp: 25 ° C. (1) ACD
logd 8.20 Ph 3; Temp: 25 ° C. (1) ACD
logd 8.69 Ph 4; Temp: 25 ° C. (1) ACD
logd 8.79 Ph 5; Temp: 25 ° C. (1) ACD
logd 8.79 Ph 6; Temp: 25 ° C. (1) ACD
logd 8.71 Ph 7; Temp: 25 ° C. (1) ACD
logd 8.27 Ph 8; Temp: 25 ° C. (1) ACD
logd 7.49 Ph 9; Temp: 25 ° C. (1) ACD
logd 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
Solubility ng Mass 0.051 g/l pH 1; Temp: 25 ° C. (1) ACD
Solubility ng Mass 1.9 x 10-3 g/l Ph 2; Temp: 25 ° C. (1) ACD
Solubility ng Mass 1.9 x 10-4 g/l Ph 3; Temp: 25 ° C. (1) ACD
Solubility ng Mass 6.0 x 10-5 g/l Ph 4; Temp: 25 ° C. (1) ACD
Solubility ng Mass 4.8 x 10-5 g/l Ph 5; Temp: 25 ° C. (1) ACD
Solubility ng Mass 4.8 x 10-5 g/l Ph 6; Temp: 25 ° C. (1) ACD
Solubility ng Mass 5.8 x 10-5 g/l Ph 7; Temp: 25 ° C. (1) ACD
Solubility ng Mass 1.6 x 10-4 g/l Ph 8; Temp: 25 ° C. (1) ACD
Solubility ng Mass 9.3 x 10-4 g/l Ph 9; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.6 x 10-3 g/l Ph 10; Temp: 25 ° C. (1) ACD
Solubility ng Mass 5.7 x 10-5 g/l Hindi nabuong tubig 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 Hindi nabuong tubig pH 6.97; Temp: 25 ° C. (1) ACD
Molekular na timbang 932.01    
PKA 7.87 ± 0.43 Karamihan sa acidic temp: 25 ° C. (1) ACD
PKA 3.45 ± 0.70 Karamihan sa mga 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
Malayang rotatable bond 22   (1) ACD
H Mga Tanggap 16   (1) ACD
H 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)

May kaugnayan sa istraktura

Ari -arian Halaga Mapagkukunan 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

Magagamit ang spectra
1 h nmr
13 C NMR

Mga Pahayag ng Panganib sa GHS

Pinagmulan ng Hazard Pahayag
H302 nakakapinsala kung nilamon Pag -uuri at label ng European Chemical Agency (ECHA)

Inventory - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Abiso, European Chemical Agency (ECHA)

Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Seryosong Abiso
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