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- C11H16N6O4 Adenosine, 2-amino-2′ -O-methyl- (9CI, ACI)
C11H16N6O4 Adenosine, 2-amino-2′ -O-methyl- (9CI, ACI)
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PRODUCTS DETAILS
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 |
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
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, CAplusSpectra available UV and Visible Properties available Biological Chemical Density Lipinski Structure Related Thermal
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)
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)
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 | | |