CAS No.518048-05-0,Raltegravir Suppliers

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Basic Information

Molecular Structure:
CAS No.:	518048-05-0
Name:	Raltegravir
Article Data:	23

Formula:	C₂₀H₂₁FN₆O₅
Molecular Weight:	444.422
Synonyms:	5-Hydroxy-2-[1-[[(5-Methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]-1-methylethyl]-N-(4-fluorobenzyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide;N-(4-Fluorobenzyl)-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide;4-Pyrimidinecarboxamide,N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-;
EINECS:	610-733-3
Density:	1.46 g/cm³
Melting Point:	216 °C(Solv: isopropanol (67-63-0))
PSA:	152.24000
LogP:	1.69330

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Specification

1. Introduction of Raltegravir
Raltegravir is one kind of white solid. The IUPAC Name of this chemical is N-[2-[(4Z)-4-[[(4-fluorophenyl)methylamino]-hydroxymethylidene]-1-methyl-5,6-dioxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide. Besides, Raltegravir belongs to Antiviral. Raltegravir can soluble in water.

2. Properties of Raltegravir
Physical properties about Raltegravir are:
(1)H bond acceptors: 11; (2)H bond donors: 3; (3)Freely Rotating Bonds: 7; (4)Polar Surface Area: 150.02 Å²; (5)Index of Refraction: 1.65; (6)Molar Refractivity: 110.75 cm³; (7)Molar Volume: 303.4 cm³; (8)Surface Tension: 53.8 dyne/cm; (9)Density: 1.46 g/cm³; (10)XLogP3-AA: 1.1; (11)Rotatable Bond Count: 6; (12)Tautomer Count: 10; (13)Exact Mass: 444.155746; (14)MonoIsotopic Mass: 444.155746; (15)Topological Polar Surface Area: 150; (16)Heavy Atom Count: 32; (17)Formal Charge: 0; (18)Complexity: 836; (19)Isotope Atom Count: 0; (20)Defined Atom Stereocenter Count: 0; (21)Undefined Atom Stereocenter Count: 0; (22)Defined Bond Stereocenter Count: 0; (23)Undefined Bond Stereocenter Count: 0; (24)Covalently-Bonded Unit Count: 1; (25)Feature 3D Acceptor Count: 3; (26)Feature 3D Donor Count: 3; (27)Feature 3D Hydrophobe Count: 1; (28)Feature 3D Ring Count: 3; (29)Effective Rotor Count: 8; (30)Conformer Sampling RMSD: 1.

3. Structure Descriptors of Raltegravir
(1)SMILES: Cc1nnc(o1)C(=O)NC(C)(C)C\3=N\C(C(=O)NCc2ccc(F)cc2)=C(\O)C(=O)N/3C
(2)InChI: InChI=1/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
(3)InChIKey: CZFFBEXEKNGXKS-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
(5)Std. InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N

4. Uses of Raltegravir
Raltegravir (CAS NO.518048-05-0) is drug for treatment of AIDS. Raltegravir (MK-0518, Isentress) is a potent integrase (IN) inhibitor. Raltegravir has entered in a phase II clinical trial in the treatment of HIV infections.