C11H16N6O4 Adenosine, 2-amino-2′ -O-methyl- (9CI, ACI)

Basic notitia:

Mitte ad nos inscriptio

Product Detail

Product Tags

Substantia Detail

CAS Subcriptio Number

80791-87-3

Key Physical Properties	Precium	Conditio
M. Pondus	296.28	-
Liquefactio Point (Experimentalis)	121-122 °C	Solvendo: Methanol
Fervens (Predicted)	733.2±70.0 °C	Press: 760 Torr
Densitas (Predicted)	1.98±0.1 g/cm3	Temp: 20 °C;Press: 760 Torr
pKa (Predicta)	13.12±0.70	Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES

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

Isomeric SMILES

O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(N)N3)O[C@H](CO)[C@H ]1O

InChI'

InChI= 1S/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5-8(12)15-11(13)16-9( 5) 17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16) /t4-,6-,7-,10-/m1/s1

InChI Key

JLWUWXCKSOIFPS-KQYNXXCUSA-N

2 Alia nomina huic substantiae

2-Amino-2′ -O-methyladenosine (ACI);2′ -O-Methyl-2,6-diaminopurine riboside
Properties praesto
Scelerisque

Scelerisque

Property	Precium	Conditio	Source
Liquescens punctum	121-122 °C	Solvendo: Methanol	(1) CAS

(1) Kore, Anilkumar R.;Nucleosides, Nucleotides & acida nucleica, (2006), 25(3), 307-314, CAplus.

Spectra Experimentalis

Spectra praesto
UV and Visible

Praedicta Properties

Properties praesto
Biological
Chemical
Density
Lipinski
Structure Related
Scelerisque

Biological

Property	Precium	Conditio	Source
Bioconcentration Factor	1.0	pH 1;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 2;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 3;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 4;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 5;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 6;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 7;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 8;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 9;Temp: 25 °C	(1) ACD
Bioconcentration Factor	1.0	pH 10;Temp: 25 °C	(1) ACD

Res eae conditione Source

Koc 1.0 pH 1;Temp: 25 °C (1) ACD

Koc 1.0 pH 2;Temp: 25 °C (1) ACD

Koc 1.0 pH 3;Temp: 25 °C (1) ACD

Koc 1.21 pH 4;Temp: 25 °C (1) ACD

Koc 6.90 pH 5;Temp: 25 °C (1) ACD

Koc 13.5 pH 6;Temp: 25 °C (1) ACD

Koc 14.9 pH 7;Temp: 25 °C (1) ACD

Koc 15.1 pH 8;Temp: 25 °C (1) ACD

Koc 15.1 pH 9;Temp: 25 °C (1) ACD

Koc 15.1 pH 10;Temp: 25 °C (1) ACD

logD -2.85 pH 1;Temp: 25 °C (1) ACD

logD -2.76 pH 2;Temp: 25 °C (1) ACD

logD -2.31 pH 3;Temp: 25 °C (1) ACD

logD -1.46 pH 4;Temp: 25 °C (1) ACD

logD -0.70 pH 5;Temp: 25 °C (1) ACD

logD -0.41 pH 6;Temp: 25 °C (1) ACD

logD -0.37 pH 7;Temp: 25 °C (1) ACD

logD -0.36 pH 8;Temp: 25 °C (1) ACD

logD -0.36 pH 9;Temp: 25 °C (1) ACD

logD -0.36 pH 10;Temp: 25 °C (1) ACD

logP -0.363±0.611 Temp: 25 °C (1) ACD

Missa Intrinsica Solubilitas 1.6 g/L Temp: 25 °C (1) ACD

Missa Solubilitas 504 g/L pH 1;Temp: 25 °C (1) ACD

Missa Solubilitas 409 g/L pH 2;Temp: 25 °C (1) ACD

Missa Solubilitas 140 g/L pH 3;Temp: 25 °C (1) ACD

Missa Solubilitas 20 g/L pH 4;Temp: 25 °C (1) ACD

Missa Solubilitas 3.6 g/L pH 5;Temp: 25 °C (1) ACD

Missa Solubilitas 1.8 g/L pH 6;Temp: 25 °C (1) ACD

Missa Solubilitas 1.7 g/L pH 7;Temp: 25 °C (1) ACD

Missa Solubilitas 1.6 g/L pH 8;Temp: 25 °C (1) ACD

Missa Solubilitas 1.6 g/L pH 9;Temp: 25 °C (1) ACD

Missa Solubilitas 1.6 g/L pH 10;Temp: 25 °C (1) ACD

Density

Property	Precium	Conditio	Source
Density	1.98±0.1 g/cm3	Temp: 20 °C;Press: 760 Torr	(1) ACD
Molar Volume	149.3±7.0 cm3/mol	Temp: 20 °C;Press: 760 Torr	(1) ACD

Lipinski

Property	Precium	Conditio	Source
Sponte rotatable vincula	5		(1) ACD
H. Acceptores	10		(1) ACD
H Donors	6		(1) ACD
H Donor/Acceptor Sum	16		(1) ACD
logP	-0.363±0.611	Temp: 25 °C	(1) ACD
M. Pondus	296.28