C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)

Pangunahing Impormasyon:

Detalye ng Produkto

Mga Tag ng Produkto

Mga katangiang pisikal

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	429.43	-
Densidad (Hula)	1.53±0.1 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr
pKa (Hula)	13.15±0.70	Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

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
Susi ng InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Iba pang Pangalan para sa Substansyang ito
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine

Eksperimental na Spectra

Available ang spectra
1H NMR
13C NMR

Mga Hinulaang Katangian

Available ang mga property

Biyolohikal

Kemikal

Densidad

Lipinski

Kaugnay na Istruktura

Biyolohikal

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

Kemikal

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

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	93.5	pH 9; Temp: 25 °C	(1) ACD
Sinabi ni 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
Mass Solubility	0.17 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	0.0429 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	0.030 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	0.036 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	0.094 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	0.60 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	0.029 g/L	Unbuffered Water 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	Unbuffered Water pH 6.38; Temp: 25 °C	(1) ACD
Molekular na Timbang	429.43
pKa	13.15±0.70	Pinakamaasim na Temp: 25 °C	(1) ACD
pKa	8.80±0.10	Karamihan sa Pangunahing Temp: 25 °C	(1) ACD

Densidad

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

Lipinski

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mga Malayang Naiikot na Bono	9		(1) ACD
H Mga Tatanggap	11		(1) ACD
H Mga 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