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

Basic Information:

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Product Detail

Product Tags

Substance Detail

CAS Registry Number

80791-87-3

Key Physical Properties	Value	Condition
Molecular Weight	296.28	-
Melting Point (Experimental)	121-122 °C	Solvent: Methanol
Boiling Point (Predicted)	733.2±70.0 °C	Press: 760 Torr
Density (Predicted)	1.98±0.1 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicted)	13.12±0.70	Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical 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 Other Names for this Substance

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

Thermal

Property	Value	Condition	Source
Melting Point	121-122 °C	Solvent: Methanol	(1) CAS

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

Experimental Spectra

Spectra available
UV and Visible

Predicted Properties

Properties available
Biological
Chemical
Density
Lipinski
Structure Related
Thermal

Biological

Property	Value	Condition	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

Property Value Condition 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

Mass Intrinsic Solubility 1.6 g/L Temp: 25 °C (1) ACD

Mass Solubility 504 g/L pH 1; Temp: 25 °C (1) ACD

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

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

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

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

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

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

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

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

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

Density

Property	Value	Condition	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	Value	Condition	Source
Freely Rotatable Bonds	5		(1) ACD
H Acceptors	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
Molecular Weight	296.28