Home Categories Send inquiry

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

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

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

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    

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