CAS Registry Number
2140-79-6
| Key Physical Properties | Value | Condition |
| Molecular Weight | 281.27 | - |
| Melting Point (Experimental) | 204-206 °C | - |
| Boiling Point (Predicted) | 623.8±65.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.84±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 13.13±0.70 | Most Acidic Temp: 25 °C |
Canonical SMILES
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OC)C1O
Isomeric SMILES
O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI= 1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7- ,8-,11-/m1/s1
InChI Key
FPUGCISOLXNPPC-IOSLPCCCSA-N
2 Other Names for this Substance
2′ -O-Methyladenosine (ACI); Cordysinin B
Properties available
Thermal
| Property | Value | Condition Source |
| Melting Point | 204-206 °C | (1) CAS |
(1) Martinez-Montero, Saul; European Journal of Organic Chemistry, (2009)(19), 3265-3271, S3265/1-S3265/23, CAplus
Spectra available
1 H NMR
13 C NMR
IR
Mass
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 | 1.78 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.97 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.99 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.99 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.99 | pH 9; Temp: 25 °C | (1) ACD |
| Property Value Condition Source |
| Bioconcentration Factor 1.99 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 | 4.54 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 26.0 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 51.0 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 56.4 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 57.0 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 57.1 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 57.1 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 57.0 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -1.70 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -1.25 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -0.40 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 0.36 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 0.65 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 0.69 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 0.70 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 0.70 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 0.70 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 0.70 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 0.697±0.596 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.7 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 886 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 309 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 45 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 7.9 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.9 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 3.7 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.7 g/L | Unbuffered Water pH 8.07; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 0.013 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.15 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.10 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.16 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.028 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.014 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.013 mol/L | Unbuffered Water pH 8.07; Temp: 25 °C | (1) ACD |
| Molecular Weight | 281.27 | ||
| pKa | 13.13±0.70 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.82±0.10 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 2.02 x 10-16 Torr | 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 | 1.84±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 152.5±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 | 9 | (1) ACD |
| H Donors | 4 | (1) ACD |
| Property | Value | Condition | Source |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 0.697±0.596 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 281.27 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 129 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Boiling Point | 623.8±65.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 97.11±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 331.0±34.3 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
| Code | Hazard Statement | Source |
| H303 | May be harmful if swallowed | Expert Curated |