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Islatravir

CAT: 0127-BUP09440-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09440-06Size:200 mg
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CAS Number
865363-93-5
Synonyms
MK-8591
Purity
=95%
Smiles
Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@](CO)(O1)C#C

Chemical Information

2'-Deoxy-4'-C-ethynyl-2-fluoroadenosine

Islatravir is under investigation in clinical trial NCT04233216 (Doravirine/islatravir (DOR/ISL) in Heavily Treatment-experienced (HTE) Participants for Human Immunodeficiency Virus Type 1 (HIV-1) Infection (MK-8591A-019)).

CAS Number865363-93-5
PubChem CID6483431
IUPAC Name(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Molecular FormulaC12H12FN5O3
Molecular Weight293.25
XLogP-0.6
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity459
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
InChI
InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
InChIKey
IKKXOSBHLYMWAE-QRPMWFLTSA-N
Chemical Structure
2D Structure
2D structure of 2'-Deoxy-4'-C-ethynyl-2-fluoroadenosine
CAS: 865363-93-5
CID: 6483431
Formula: C12H12FN5O3
MW: 293.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.25
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass293.09241742
Monoisotopic Mass293.09241742
Topological Polar Surface Area119 Ų
Heavy Atom Count21
Formal Charge0
Complexity459
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

Alternative Products

CatalogName
528101Islatravir
A19638-5Islatravir 5mg
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A19638-100Islatravir 100mg
A19638-25Islatravir 25mg
A19638-200Islatravir 200mg
A19638-50Islatravir 50mg
A19638-10Islatravir 10mg
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