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EFdA-TP

CAT: 0013-GTR19188602Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188602Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EFdA-TP
CAS Number
950913-56-1
Field of Research
Cell Biology, Infectious Disease & Virology, Molecular Biology, Protein Biochemistry
Smiles
Nc1nc (F) nc2n (cnc12) [C@H]1C[C@H] (O) [C@@] (COP (O) (=O) OP (O) (=O) OP (O) (O) =O) (O1) C#C
Molecular Formula
C12H15FN5O12P3
Molecular Weight
533.195
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Islatravir triphosphate
CAS Number950913-56-1
PubChem CID44568060
IUPAC Name[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC12H15FN5O12P3
Molecular Weight533.19
XLogP-4.4
Topological Polar Surface Area259
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity946
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
InChIKey
BUMPFXRZUYYODO-QRPMWFLTSA-N
Chemical Structure
2D Structure
2D structure of Islatravir triphosphate
CAS: 950913-56-1
CID: 44568060
Formula: C12H15FN5O12P3
MW: 533.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.19
XLogP3-4.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass532.99141009
Monoisotopic Mass532.99141009
Topological Polar Surface Area259 Ų
Heavy Atom Count33
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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