C20H23N5O6 Adenosine, N-Benzoyl-2′-O- (2-methoxyethyl)-(9ci, ACI)

Pangunahing impormasyon:

Detalye ng produkto

Mga tag ng produkto

Mga pisikal na katangian

Mga pangunahing katangian ng pisikal	Halaga	Kundisyon
Molekular na timbang	429.43	-
Density (hinulaang)	1.53 ± 0.1 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr
pka (hinulaang)	13.15 ± 0.70	Karamihan sa acidic temp: 25 ° C.

Iba pang mga pangalan at pagkakakilanlan

Canonical Smiles O = C (NC1 = NC = NC2 = C1N = CN2C3OC (CO) C (O) C3OCCOC) C = 4C = CC = CC4
Isomeric Smiles O (CCOC) [C@H] 1 [c @@ h] (o [C@H] (CO) [C@H] 1o) N2C = 3C (n = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3
Inchi
Inchi = 1S/C20H23N5O6/C1-29-7-8-30-16-15 (27) 13 (9-26) 31-20 (16) 25-11-23-14-17 (21-10-22-18 (14) 25) 24-19 (28) 12-5-3-2-4-6-12/H2-6,1 0-11,13,15-16,20,26-27H, 7-9H2,1H3, (H, 21,22,24,28)/T13-, 15-, 16-, 20-/m1/s1
Inchi key
Rufjmcsvnngzfb-khtyjdqrsa-n
2 Iba pang mga pangalan para sa sangkap na ito
N-Benzoyl-2′-O- (2-methoxyethyl) adenosine (ACI); N6-Benzoyl-2′-O- (2-methoxyethyl) adenosine

Eksperimentong spectra

Magagamit ang spectra
1h nmr
13c nmr

Hinulaang mga pag -aari

Magagamit ang mga pag -aari

Biological

Kemikal

Density

Lipinski

May kaugnayan sa istraktura

Biological

Ari -arian	Halaga	Kundisyon	Pinagmulan
Bioconcentration factor	3.71	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	14.6	Ph 2; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	20.9	Ph 3; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	21.8	Ph 4; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	21.9	Ph 5; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	21.8	Ph 6; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	21.4	Ph 7; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	17.6	Ph 8; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	6.52	Ph 9; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.08	Ph 10; Temp: 25 ° C.	(1) ACD

Kemikal

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	53.2	pH 1; Temp: 25 ° C.	(1) ACD
KOC	210	Ph 2; Temp: 25 ° C.	(1) ACD
KOC	299	Ph 3; Temp: 25 ° C.	(1) ACD
KOC	312	Ph 4; Temp: 25 ° C.	(1) ACD
KOC	314	Ph 5; Temp: 25 ° C.	(1) ACD
KOC	313	Ph 6; Temp: 25 ° C.	(1) ACD
KOC	306	Ph 7; Temp: 25 ° C.	(1) ACD
KOC	253	Ph 8; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
KOC	93.5	Ph 9; Temp: 25 ° C.	(1) ACD
KOC	15.5	Ph 10; Temp: 25 ° C.	(1) ACD
logd	1.30	pH 1; Temp: 25 ° C.	(1) ACD
logd	1.90	Ph 2; Temp: 25 ° C.	(1) ACD
logd	2.05	Ph 3; Temp: 25 ° C.	(1) ACD
logd	2.07	Ph 4; Temp: 25 ° C.	(1) ACD
logd	2.07	Ph 5; Temp: 25 ° C.	(1) ACD
logd	2.07	Ph 6; Temp: 25 ° C.	(1) ACD
logd	2.06	Ph 7; Temp: 25 ° C.	(1) ACD
logd	1.98	Ph 8; Temp: 25 ° C.	(1) ACD
logd	1.54	Ph 9; Temp: 25 ° C.	(1) ACD
logd	0.76	Ph 10; Temp: 25 ° C.	(1) ACD
Logp	2.085 ± 0.689	Temp: 25 ° C.	(1) ACD
Mass intrinsic solubility	0.030 g/l	Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.17 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.0429 g/l	Ph 2; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.030 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.029 g/l	Ph 4; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.029 g/l	Ph 5; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.029 g/l	Ph 6; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.029 g/l	Ph 7; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.036 g/l	Ph 8; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.094 g/l	Ph 9; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.60 g/l	Ph 10; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.029 g/l	Hindi nabuong tubig pH 6.38; Temp: 25 ° C.	(1) ACD
Molar intrinsic solubility	7.0 x 10-5 mol/l	Temp: 25 ° C.	(1) ACD
Molar solubility	3.9 x 10-4 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar solubility	1.00 x 10-4 mol/l	Ph 2; Temp: 25 ° C.	(1) ACD
Molar solubility	7.0 x 10-5 mol/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar solubility	6.7 x 10-5 mol/l	Ph 4; Temp: 25 ° C.	(1) ACD
Molar solubility	6.7 x 10-5 mol/l	Ph 5; Temp: 25 ° C.	(1) ACD
Molar solubility	6.7 x 10-5 mol/l	Ph 6; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
Molar solubility	6.8 x 10-5 mol/l	Ph 7; Temp: 25 ° C.	(1) ACD
Molar solubility	8.3 x 10-5 mol/l	Ph 8; Temp: 25 ° C.	(1) ACD
Molar solubility	2.2 x 10-4 mol/l	Ph 9; Temp: 25 ° C.	(1) ACD
Molar solubility	1.4 x 10-3 mol/l	Ph 10; Temp: 25 ° C.	(1) ACD
Molar solubility	6.7 x 10-5 mol/l	Hindi nabuong tubig pH 6.38; Temp: 25 ° C.	(1) ACD
Molekular na timbang	429.43
PKA	13.15 ± 0.70	Karamihan sa acidic temp: 25 ° C.	(1) ACD
PKA	8.80 ± 0.10	Karamihan sa mga pangunahing temp: 25 ° C.	(1) ACD

Density

Ari -arian	Halaga	Kundisyon	Pinagmulan
Density	1.53 ± 0.1 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD
Dami ng molar	280.3 ± 7.0 cm3/mol	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD

Lipinski

Ari -arian	Halaga	Kundisyon	Pinagmulan
Malayang rotatable bond	9		(1) ACD
H Mga Tanggap	11		(1) ACD
H donor	3		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
Logp	2.085 ± 0.689	Temp: 25 ° C.	(1) ACD
Molekular na timbang	429.43