C48H54N7O8P Adenosine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl N, n-Bis (1-methylethyl) phosphor amidite] (ACI)

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Detalye ng produkto

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Detalye ng sangkap

Numero ng rehistro ng CAS

110782-31-5

H335, H331, H319, H315, H311, H301+H311+H331, H301

Mga pangunahing katangian ng pisikal	Halaga	Kundisyon
Molekular na timbang	887.96	-
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) C1OC) 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] (oc) [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/C48H54N7O8P/C1-32 (2) 55 (33 (3) 4) 64 (61-28-14-27-49) 63-42-40 (62-47 (43 (42) 59-7) 54-31-52-41-44 (50-30-51-45 (41) 54) 53-46 (5 6) 34-15-10-8-11-16-34) 29-60-48 (35-17-12-9-13-18-35,36-19-23-38 (57-5) 24-20-36) 37-21-25-39 (58-6) 26-22-37/H8-13,15-26,30-33,40,4 2-43,47H, 14,28-29H2,1-7H3, (H, 50,51,53,56)/T40-, 42-, 43-, 47-, 64?/M1/S1

Inchi key

Azcgotuyepxhmj-psvhyzmma-n

2 Iba pang mga pangalan para sa sangkap na ito

Adenosine,N-Benzoyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9ci); 5 ′ -O-(4,4 ′ -dimethoxytrityl) -N6-Benzoyl-2 ′-O-Methyladenosine 3 ′ -(2 -cyanoethylN,N-diisopropylphosphoramidite)

Eksperimentong spectra

Magagamit ang spectra
13 C NMR
Hetero nmr
Mass

Hinulaang mga pag -aari

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

Biological

Ari -arian	Halaga	Kundisyon	Pinagmulan
Bioconcentration factor	4050	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.08 x 105	Ph 2; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	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	1.00 x 106	Ph 8; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	2.10 x 105	Ph 9; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	60800	Ph 10; Temp: 25 ° C.	(1) ACD

Kemikal

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	1830	pH 1; Temp: 25 ° C.	(1) ACD
KOC	48700	Ph 2; Temp: 25 ° C.	(1) ACD
KOC	4.91 x 105	Ph 3; Temp: 25 ° C.	(1) ACD
KOC	1.52 x 106	Ph 4; Temp: 25 ° C.	(1) ACD
KOC	1.90 x 106	Ph 5; Temp: 25 ° C.	(1) ACD
KOC	1.91 x 106	Ph 6; Temp: 25 ° C.	(1) ACD
KOC	1.57 x 106	Ph 7; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	5.78 x 105	Ph 8; Temp: 25 ° C.	(1) ACD
KOC	95000	Ph 9; Temp: 25 ° C.	(1) ACD
KOC	27500	Ph 10; Temp: 25 ° C.	(1) ACD
logd	6.01	pH 1; Temp: 25 ° C.	(1) ACD
logd	7.43	Ph 2; Temp: 25 ° C.	(1) ACD
logd	8.44	Ph 3; Temp: 25 ° C.	(1) ACD
logd	8.93	Ph 4; Temp: 25 ° C.	(1) ACD
logd	9.02	Ph 5; Temp: 25 ° C.	(1) ACD
logd	9.02	Ph 6; Temp: 25 ° C.	(1) ACD
logd	8.94	Ph 7; Temp: 25 ° C.	(1) ACD
logd	8.51	Ph 8; Temp: 25 ° C.	(1) ACD
logd	7.72	Ph 9; Temp: 25 ° C.	(1) ACD
logd	7.18	Ph 10; Temp: 25 ° C.	(1) ACD
Logp	9.038 ± 0.723	Temp: 25 ° C.	(1) ACD
Mass intrinsic solubility	1.4 x 10-5 g/l	Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.014 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-4 g/l	Ph 2; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-5 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.7 x 10-5 g/l	Ph 4; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.3 x 10-5 g/l	Ph 5; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.3 x 10-5 g/l	Ph 6; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.7 x 10-5 g/l	Ph 7; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.5 x 10-5 g/l	Ph 8; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	2.8 x 10-4 g/l	Ph 9; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	9.8 x 10-4 g/l	Ph 10; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.7 x 10-5 g/l	Hindi nabuong tubig pH 6.99; Temp: 25 ° C.	(1) ACD
Molar intrinsic solubility	1.6 x 10-8 mol/l	Temp: 25 ° C.	(1) ACD
Molar solubility	1.6 x 10-5 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar solubility	6.0 x 10-7 mol/l	Ph 2; Temp: 25 ° C.	(1) ACD
Molar solubility	6.0 x 10-8 mol/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar solubility	1.9 x 10-8 mol/l	Ph 4; Temp: 25 ° C.	(1) ACD
Molar solubility	1.5 x 10-8 mol/l	Ph 5; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
Molar solubility	1.5 x 10-8 mol/l	Ph 6; Temp: 25 ° C.	(1) ACD
Molar solubility	1.9 x 10-8 mol/l	Ph 7; Temp: 25 ° C.	(1) ACD
Molar solubility	5.1 x 10-8 mol/l	Ph 8; Temp: 25 ° C.	(1) ACD
Molar solubility	3.1 x 10-7 mol/l	Ph 9; Temp: 25 ° C.	(1) ACD
Molar solubility	1.1 x 10-6 mol/l	Ph 10; Temp: 25 ° C.	(1) ACD
Molar solubility	1.9 x 10-8 mol/l	Hindi nabuong tubig pH 6.99; Temp: 25 ° C.	(1) ACD
Molekular na timbang	887.96
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

Lipinski

Ari -arian	Halaga	Kundisyon	Pinagmulan
Malayang rotatable bond	19		(1) ACD
H Mga Tanggap	15		(1) ACD
H donor	1		(1) ACD
H Donor/Acceptor Sum	16		(1) ACD
Logp	9.038 ± 0.723	Temp: 25 ° C.	(1) ACD
Molekular na timbang	887.96

May kaugnayan sa istraktura

Ari -arian	Halaga	Mapagkukunan ng kondisyon
Polar Surface Area	178 A2	(1) ACD

Hinulaang spectra

Magagamit ang spectra
1 h nmr
13 C NMR

Mga Pahayag ng Panganib sa GHS

Code	Pahayag ng peligro	Pinagmulan
H335	Maaaring maging sanhi ng pangangati sa paghinga	Curated Curated

Code	Pahayag ng peligro	Pinagmulan
H331	Nakakalason kung inhaled	Curated Curated
H319	Sanhi ng malubhang pangangati sa mata	Curated Curated
H315	Nagiging sanhi ng pangangati ng balat	Curated Curated
H311	Nakakalasing sa pakikipag -ugnay sa balat	Curated Curated
H301+H311+H331	Nakakalason kung nilamon, sa pakikipag -ugnay sa balat o ng inhaled	Curated Curated
H301	Nakakalason kung nilamon	Curated Curated