Home Products C11H15N5O4 Adenosine, 2′ -O-methyl- (7CI, 8CI, 9CI, ACI)
C11H15N5O4 Adenosine, 2′ -O-methyl- (7CI, 8CI, 9CI, ACI)
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PRODUCTS DETAILS
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 BProperties 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) Code Hazard Statement Source H303 May be harmful if swallowed Expert Curated
Spectra available 1 H NMR 13 C NMR
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