C53H66N7O8PSI CAS NO.: 104992-55-4 Adenosine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-o- [(1,1-dimethylethyl) dimethylsilyl]-, 3 ′- Methylethyl) Phosphoramidite] (ACI)

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Detalye ng produkto

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Detalye ng sangkap

Numero ng rehistro ng CAS

104992-55-4

Mga pangunahing katangian ng pisikal	Halaga	Kundisyon
Molekular na timbang	988.19	-
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) C1O [SI] (C) (C) C (C) (C) C) COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = Cc = c (oc) c = c7) n (c (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] (o [Si] (c (c) (c) c) (c) c) [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/C53H66N7O8PSI/C1-36 (2) 60 (37 (3) 4) 69 (65-32-18-31-54) 67-46-44 (33-64-53 (39-21-16-13-17-22-39,40-23-27-42 (62-8) 28-24-40 ) 41-25-29-43 (63-9) 30-26-41) 66-51 (47 (46) 68-70 (10,11) 52 (5,6) 7) 59-35-57-45-48 (55-34-56-49 (45) 59) 58-50 (61) 38-19-14-12-15-20-38/H1 2-17,19-30,34-37,44,46-47,51H, 18,32-33H2,1-11H3, (H, 55,56,58,61)/T44-, 46-, 47-, 51-, 69?/M1/S1

Inchi key

Ffxhncnnhasxct-rfmfgjhusa-n

1 iba pang pangalan para sa sangkap na ito

Adenosine,N-Benzoyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-.

Eksperimentong spectra

Magagamit ang spectra
Mass

Hinulaang mga pag -aari

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Biological
Kemikal
Lipinski
May kaugnayan sa istraktura

Biological

Ari -arian	Halaga	Kundisyon	Pinagmulan
Bioconcentration factor	5.50 x 105	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	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	1.00 x 106	Ph 9; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.00 x 106	Ph 10; Temp: 25 ° C.	(1) ACD

Kemikal

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	61500	pH 1; Temp: 25 ° C.	(1) ACD
KOC	1.64 x 106	Ph 2; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 3; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 4; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 5; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 6; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 7; Temp: 25 ° C.	(1) ACD
KOC	1.00 x 107	Ph 8; Temp: 25 ° C.	(1) ACD
KOC	3.20 x 106	Ph 9; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	9.24 x 105	Ph 10; Temp: 25 ° C.	(1) ACD
logd	8.81	pH 1; Temp: 25 ° C.	(1) ACD
logd	10.24	Ph 2; Temp: 25 ° C.	(1) ACD
logd	11.24	Ph 3; Temp: 25 ° C.	(1) ACD
logd	11.73	Ph 4; Temp: 25 ° C.	(1) ACD
logd	11.83	Ph 5; Temp: 25 ° C.	(1) ACD
logd	11.83	Ph 6; Temp: 25 ° C.	(1) ACD
logd	11.75	Ph 7; Temp: 25 ° C.	(1) ACD
logd	11.31	Ph 8; Temp: 25 ° C.	(1) ACD
logd	10.53	Ph 9; Temp: 25 ° C.	(1) ACD
logd	9.99	Ph 10; Temp: 25 ° C.	(1) ACD
Logp	11.845 ± 0.715	Temp: 25 ° C.	(1) ACD
Mass intrinsic solubility	1.2 x 10-5 g/l	Temp: 25 ° C.	(1) ACD
Solubility ng Mass	3.5 x 10-3 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	1.1 x 10-4 g/l	Ph 2; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	9.9 x 10-6 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	3.4 x 10-6 g/l	Ph 4; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	2.7 x 10-6 g/l	Ph 5; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	2.7 x 10-6 g/l	Ph 6; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	3.2 x 10-6 g/l	Ph 7; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	8.9 x 10-6 g/l	Ph 8; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	6.3 x 10-5 g/l	Ph 9; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	4.2 x 10-4 g/l	Ph 10; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	3.2 x 10-6 g/l	Hindi nabuong tubig pH 7.00; Temp: 25 ° C.	(1) ACD
Molar intrinsic solubility	1.2 x 10-8 mol/l	Temp: 25 ° C.	(1) ACD
Molar solubility	3.5 x 10-6 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar solubility	1.1 x 10-7 mol/l	Ph 2; Temp: 25 ° C.	(1) ACD
Molar solubility	1.0 x 10-8 mol/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar solubility	3.4 x 10-9 mol/l	Ph 4; Temp: 25 ° C.	(1) ACD
Molar solubility	2.7 x 10-9 mol/l	Ph 5; Temp: 25 ° C.	(1) ACD
Molar solubility	2.7 x 10-9 mol/l	Ph 6; Temp: 25 ° C.	(1) ACD
Molar solubility	3.2 x 10-9 mol/l	Ph 7; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
Molar solubility	9.0 x 10-9 mol/l	Ph 8; Temp: 25 ° C.	(1) ACD
Molar solubility	6.4 x 10-8 mol/l	Ph 9; Temp: 25 ° C.	(1) ACD
Molar solubility	4.2 x 10-7 mol/l	Ph 10; Temp: 25 ° C.	(1) ACD
Molar solubility	3.2 x 10-9 mol/l	Hindi nabuong tubig pH 7.00; Temp: 25 ° C.	(1) ACD
Molekular na timbang	988.19
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	21		(1) ACD
H Mga Tanggap	15		(1) ACD
H donor	1		(1) ACD
H Donor/Acceptor Sum	16		(1) ACD
Logp	11.845 ± 0.715	Temp: 25 ° C.	(1) ACD
Molekular na timbang	988.19