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Emtricitabine Menthyl Ester

CAT: 0572-TRC-E525310-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E525310-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147126-75-8
Synonyms
(2S,5R)-5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester
Hazard Statement
Causes skin irritation.
Smiles
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]2O[C@H](CS2)N3C=C(F)C(=NC3=O)N
Molecular Formula
C18 H26 F N3 O4 S
Molecular Weight
399.48
InChI
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14-,17+/m1/s1
Additionnal Information
IUPAC name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
CAS Number147126-75-8
PubChem CID53401165
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Molecular FormulaC18H26FN3O4S
Molecular Weight399.5
XLogP3.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity669
SMILES
CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=C(C(=NC3=O)N)F)C(C)C
InChI
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)
InChIKey
AUTCQXVTOIJYOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
CAS: 147126-75-8
CID: 53401165
Formula: C18H26FN3O4S
MW: 399.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass399.16280565
Monoisotopic Mass399.16280565
Topological Polar Surface Area120 Ų
Heavy Atom Count27
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS6053926-01(1R,2S,5R)-Menthyl-5R-hydroxy-[1,3]-oxathiolane-2R-carboxylate ((2R,5R)-5-Hydroxy[1,3]oxathiolane-2-carboxylic Acid L-Menthyl Ester,5-Hydroxy-[1,3]oxathiolane-2-carboxylic Acid 2-Isopropyl-5-methyl-cyclohexyl Ester, HME, )
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