Abacavir CAS NO.136470-78-5

1. Introduction of Abacavir
Abacavir is one kind of white powder. Its IUPAC name is called [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol. It belongs to classification codes which are Anti-HIV Agents, Anti-Infective Agents, Anti-Retroviral Agents, Antiviral Agents, Enzyme Inhibitors, Nucleic Acid Synthesis Inhibitors, Reverse Transcriptase Inhibitors. Besides, its Product Categories is Bases & Related Reagents;Inhibitors;Intermediates & Fine Chemicals;Nucleotides;Pharmaceuticals. It should be store at refrigerator. Abacavir can be soluble in water. Its Classification Codes is Anti-HIV Agents; Anti-Infective Agents; Anti-Retroviral Agents; Antiviral Agents; Enzyme Inhibitors; Nucleic Acid Synthesis Inhibitors; Reverse Transcriptase Inhibitors.

2. Properties of Abacavir
Physical properties about Abacavir are:
(1) ACD/LogP: -0.78 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 7.4): 0.66 ; (4) ACD/BCF (pH 5.5): 1 ; (5) ACD/BCF (pH 7.4): 1.8 ; (6) ACD/KOC (pH 5.5): 4.47 ; (7) ACD/KOC (pH 7.4): 50.77 ; (8) #H bond acceptors: 7 ; (9) #H bond donors: 4 ; (10) #Freely Rotating Bonds: 4 ; (11) Polar Surface Area: 59.31 Å² ; (12) Index of Refraction: 1.864 ; (13) Molar Refractivity: 75.8 cm³ ; (14) Molar Volume: 167.6 cm³ ; (15) Surface Tension: 80.1 dyne/cm ; (16) Density: 1.7 g/cm³ ; (17) Flash Point: 338.4 °C ; (18) Enthalpy of Vaporization: 98.77 kJ/mol ; (19) Boiling Point: 636 °C at 760 mmHg ; (20) Vapour Pressure: 4.77E-17 mmHg at 25°C.

3. Structure Descriptors of Abacavir
(1) SMILES:n3c1c(ncn1[C@H]2/C=C\[C@@H](CO)C2)c(nc3N)NC4CC4; 
(2) InChI:InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1; 
(3) InChIKey:MCGSCOLBFJQGHM-SCZZXKLOBP

1. Introduction of Abacavir
Abacavir is one kind of white powder. Its IUPAC name is called [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol. It belongs to classification codes which are Anti-HIV Agents, Anti-Infective Agents, Anti-Retroviral Agents, Antiviral Agents, Enzyme Inhibitors, Nucleic Acid Synthesis Inhibitors, Reverse Transcriptase Inhibitors. Besides, its Product Categories is Bases & Related Reagents;Inhibitors;Intermediates & Fine Chemicals;Nucleotides;Pharmaceuticals. It should be store at refrigerator. Abacavir can be soluble in water. Its Classification Codes is Anti-HIV Agents; Anti-Infective Agents; Anti-Retroviral Agents; Antiviral Agents; Enzyme Inhibitors; Nucleic Acid Synthesis Inhibitors; Reverse Transcriptase Inhibitors.

2. Properties of Abacavir
Physical properties about Abacavir are:
(1) ACD/LogP: -0.78 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 7.4): 0.66 ; (4) ACD/BCF (pH 5.5): 1 ; (5) ACD/BCF (pH 7.4): 1.8 ; (6) ACD/KOC (pH 5.5): 4.47 ; (7) ACD/KOC (pH 7.4): 50.77 ; (8) #H bond acceptors: 7 ; (9) #H bond donors: 4 ; (10) #Freely Rotating Bonds: 4 ; (11) Polar Surface Area: 59.31 Å² ; (12) Index of Refraction: 1.864 ; (13) Molar Refractivity: 75.8 cm³ ; (14) Molar Volume: 167.6 cm³ ; (15) Surface Tension: 80.1 dyne/cm ; (16) Density: 1.7 g/cm³ ; (17) Flash Point: 338.4 °C ; (18) Enthalpy of Vaporization: 98.77 kJ/mol ; (19) Boiling Point: 636 °C at 760 mmHg ; (20) Vapour Pressure: 4.77E-17 mmHg at 25°C.

3. Structure Descriptors of Abacavir
(1) SMILES:n3c1c(ncn1[C@H]2/C=C\[C@@H](CO)C2)c(nc3N)NC4CC4; 
(2) InChI:InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1; 
(3) InChIKey:MCGSCOLBFJQGHM-SCZZXKLOBP