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HEPT

CAT: 0931-T25493-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25493-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123027-56-5
Target
HIV Protease, Others
Related Pathways
Others, Proteases/Proteasome, Microbiology/Virology
Bioactivity
HEPT is a non-nucleoside inhibitor of HIV-1 reverse transcription.
Smiles
S(C=1N(COCCO)C(=O)NC(=O)C1C)C2=CC=CC=C2
Molecular Formula
C14H16N2O4S
Molecular Weight
308.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine

1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a primary alcohol, an aryl sulfide and a pyrimidone. It is functionally related to a thymine.

CAS Number123027-56-5
PubChem CID64993
IUPAC Name1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Molecular FormulaC14H16N2O4S
Molecular Weight308.35
XLogP1.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity433
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
CAS: 123027-56-5
CID: 64993
Formula: C14H16N2O4S
MW: 308.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.35
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass308.08307817
Monoisotopic Mass308.08307817
Topological Polar Surface Area104 Ų
Heavy Atom Count21
Formal Charge0
Complexity433
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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Alternative Products

CatalogName
MBS5775218HEPT
OR2953Hept-6-enenitrile
OR5511Hept-1-yne
OR1048153-01Hept-6-ynal
OR97536-01Hept-6-ynylamine
OR01828Hept-1-ene
HY-W242243Ethyl hept-6-ynoate
FKA38183-01Hept-5-ynoic acid
OR1061495-01Hept-6-ynoyl chloride
OR74995-01Hept-6-ynoic acid

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