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, CAplus
Spectra 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 |