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4-Defluoro Raltegravir

CAT: 0572-TRC-D228965-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228965-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1193687-87-4
Synonyms
4-Pyrimidinecarboxamide, 1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-N-(phenylmethyl)-; 1,6-Dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-N-(phenylmethyl)-4-pyrimidinecarboxamide; N-{2-[4-(Benzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]propan-2-yl}-5-methyl-1,3,4-oxadiazole-2-carboxamide; Desfluororaltegravir
Hazard Statement
No Data Available
Smiles
CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccccc3)O
Molecular Formula
C20 H22 N6 O5
Molecular Weight
426.43
InChI
InChI=1S/C20H22N6O5/c1-11-24-25-17(31-11)16(29)23-20(2,3)19-22-13(14(27)18(30)26(19)4)15(28)21-10-12-8-6-5-7-9-12/h5-9,27H,10H2,1-4H3,(H,21,28)(H,23,29)
Additionnal Information
IUPAC name: N-[2-[4-(benzylcarbamoyl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Shipping Conditions
Room Temperature

Chemical Information

4-Defluoro raltegravir
CAS Number1193687-87-4
PubChem CID137552082
IUPAC NameN-[2-[4-(benzylcarbamoyl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Molecular FormulaC20H22N6O5
Molecular Weight426.4
XLogP1
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity802
SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C20H22N6O5/c1-11-24-25-17(31-11)16(29)23-20(2,3)19-22-13(14(27)18(30)26(19)4)15(28)21-10-12-8-6-5-7-9-12/h5-9,27H,10H2,1-4H3,(H,21,28)(H,23,29)
InChIKey
COAAUZDDPLHEFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Defluoro raltegravir
CAS: 1193687-87-4
CID: 137552082
Formula: C20H22N6O5
MW: 426.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.4
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass426.16516782
Monoisotopic Mass426.16516782
Topological Polar Surface Area150 Ų
Heavy Atom Count31
Formal Charge0
Complexity802
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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