C13H19N5O5 Adenosine, 2′ -O-(2-methoxyethyl)- (9CI, ACI)

Pangunahing Impormasyon:

Detalye ng Produkto

Mga Tag ng Produkto

Detalye ng sangkap

CAS Registry Number

168427-74-5

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	325.32	-
Boiling Point (Hulaan)	639.0±65.0 °C	Pindutin ang: 760 Torr
Densidad (Hula)	1.70±0.1 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr
pKa (Hula)	13.12±0.70	Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical SMILES

OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O

Isomeric SMILES

O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3

InChI

InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5- 16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/ m1/s1

Susi ng InChI

PUDXUJRJLRLJIU-QYVSTXNMSA-N

1 Iba Pang Pangalan para sa Substansyang ito

2′-O-(2-Methoxyethyl)adenosine (ACI)

Available ang spectra
1 H NMR
13 C NMR

Mga Hinulaang Katangian

Available ang mga property
Biyolohikal
Kemikal
Densidad
Lipinski
Kaugnay na Istruktura
Thermal

Biyolohikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	1.0	pH 1; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 2; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 3; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.0	pH 4; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.18	pH 5; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.31	pH 6; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.32	pH 7; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.32	pH 8; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.32	pH 9; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1.32	pH 10; Temp: 25 °C	(1) ACD

Kemikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	1.0	pH 1; Temp: 25 °C	(1) ACD
Sinabi ni Koc	1.0	pH 2; Temp: 25 °C	(1) ACD
Sinabi ni Koc	3.39	pH 3; Temp: 25 °C	(1) ACD
Sinabi ni Koc	19.4	pH 4; Temp: 25 °C	(1) ACD
Sinabi ni Koc	38.0	pH 5; Temp: 25 °C	(1) ACD
Sinabi ni Koc	42.0	pH 6; Temp: 25 °C	(1) ACD
Sinabi ni Koc	42.5	pH 7; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	42.5	pH 8; Temp: 25 °C	(1) ACD
Sinabi ni Koc	42.5	pH 9; Temp: 25 °C	(1) ACD
Sinabi ni Koc	42.5	pH 10; Temp: 25 °C	(1) ACD
logD	-1.94	pH 1; Temp: 25 °C	(1) ACD
logD	-1.48	pH 2; Temp: 25 °C	(1) ACD
logD	-0.64	pH 3; Temp: 25 °C	(1) ACD
logD	0.12	pH 4; Temp: 25 °C	(1) ACD
logD	0.41	pH 5; Temp: 25 °C	(1) ACD
logD	0.46	pH 6; Temp: 25 °C	(1) ACD
logD	0.46	pH 7; Temp: 25 °C	(1) ACD
logD	0.46	pH 8; Temp: 25 °C	(1) ACD
logD	0.46	pH 9; Temp: 25 °C	(1) ACD
logD	0.46	pH 10; Temp: 25 °C	(1) ACD
logP	0.462±0.647	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	4.2 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	999 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	381 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	55 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	9.4 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	4.9 g/L	pH 5; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	4.2 g/L	Unbuffered Water pH 8.08; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	0.013 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	3.07 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	1.17 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	0.17 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	0.029 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	0.015 mol/L	pH 5; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Molar Solubility	0.013 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	0.013 mol/L	Unbuffered Water pH 8.08; Temp: 25 °C	(1) ACD
Molekular na Timbang	325.32
pKa	13.12±0.70	Pinakamaasim na Temp: 25 °C	(1) ACD
pKa	3.82±0.10	Karamihan sa Pangunahing Temp: 25 °C	(1) ACD
Presyon ng singaw	3.35 x 10-17 Torr	Temp: 25 °C	(1) ACD

Densidad

Ari-arian	Halaga	Kundisyon	Pinagmulan
Densidad	1.70±0.1 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD
Dami ng Molar	191.2±7.0 cm3/mol	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD

Lipinski

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mga Malayang Naiikot na Bono	8		(1) ACD
H Mga Tatanggap	10		(1) ACD
H Mga Donor	4		(1) ACD
H Donor/Acceptor Sum	14		(1) ACD
logP	0.462±0.647	Temp: 25 °C	(1) ACD
Molekular na Timbang	325.32

Kaugnay na Istruktura

Ari-arian	Halaga	Pinagmulan ng Kondisyon
Polar Surface Area	138 A2	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Boiling Point	639.0±65.0 °C	Pindutin ang: 760 Torr	(1) ACD
Enthalpy ng Vaporization	99.17±3.0 kJ/mol	Pindutin ang: 760 Torr	(1) ACD
Flash Point	340.2±34.3 °C		(1) ACD