C20H23N5O6 Adenosine, N-Benzoyl-2'-O- (2-methoxyethyl)-(9CI, ACI)

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Sifat fizikal

Sifat fizikal utama	Nilai	Keadaan
Berat molekul	429.43	-
Ketumpatan (diramalkan)	1.53 ± 0.1 g/cm3	Temp: 20 ° C; Tekan: 760 Torr
PKA (diramalkan)	13.15 ± 0.70	Tempatan yang paling berasid: 25 ° C

Nama dan pengenal lain

Smiles Canonical O = C (NC1 = NC = NC2 = C1N = CN2C3OC (CO) C (O) C3OCCOC) C = 4C = CC = CC4
Isomerik 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) 12-5-3-3-6-12/ 0-11,13,15-16,20,26-27h, 7-9h2,1h3, (h, 21,22,24,28)/T13-, 15-, 16-, 20-/m1/s1
Kunci Inchi
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2 nama lain untuk bahan ini
N-Benzoyl-2'-o- (2-methoxyethyl) adenosine (ACI); N6-Benzoyl-2'-o- (2-methoxyethyl) adenosine

Spektrum eksperimen

Spektrum tersedia
1H NMR
13C NMR

Sifat yang diramalkan

Hartanah tersedia

Biologi

Kimia

Ketumpatan

Lipinski

Struktur berkaitan

Biologi

Harta	Nilai	Keadaan	Sumber
Faktor Biokonsentrasi	3.71	pH 1; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	14.6	pH 2; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	20.9	pH 3; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	21.8	pH 4; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	21.9	pH 5; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	21.8	pH 6; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	21.4	pH 7; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	17.6	pH 8; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	6.52	pH 9; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	1.08	pH 10; Temp: 25 ° C.	(1) ACD

Kimia

Harta	Nilai	Keadaan	Sumber
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

Harta	Nilai	Keadaan	Sumber
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
Kelarutan intrinsik massa	0.030 g/l	Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.17 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.0429 g/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.030 g/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.029 g/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.029 g/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.029 g/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.029 g/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.036 g/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.094 g/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.60 g/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.029 g/l	PH Water Unbuffered 6.38; Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik molar	7.0 x 10-5 mol/l	Temp: 25 ° C.	(1) ACD
Kelarutan molar	3.9 x 10-4 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.00 x 10-4 mol/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan molar	7.0 x 10-5 mol/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan molar	6.7 x 10-5 mol/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan molar	6.7 x 10-5 mol/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan molar	6.7 x 10-5 mol/l	pH 6; Temp: 25 ° C.	(1) ACD

Harta	Nilai	Keadaan	Sumber
Kelarutan molar	6.8 x 10-5 mol/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan molar	8.3 x 10-5 mol/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.2 x 10-4 mol/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.4 x 10-3 mol/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan molar	6.7 x 10-5 mol/l	PH Water Unbuffered 6.38; Temp: 25 ° C.	(1) ACD
Berat molekul	429.43
PKA	13.15 ± 0.70	Tempatan yang paling berasid: 25 ° C	(1) ACD
PKA	8.80 ± 0.10	Tempatan paling asas: 25 ° C	(1) ACD

Ketumpatan

Harta	Nilai	Keadaan	Sumber
Ketumpatan	1.53 ± 0.1 g/cm3	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD
Jumlah molar	280.3 ± 7.0 cm3/mol	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD

Lipinski

Harta	Nilai	Keadaan	Sumber
Ikatan bebas berputar	9		(1) ACD
H penerima	11		(1) ACD
H penderma	3		(1) ACD
H penderma/penerima jumlah	14		(1) ACD
logp	2.085 ± 0.689	Temp: 25 ° C.	(1) ACD
Berat molekul	429.43