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Tenofovir diphosphate TEA

CAT: 0931-T37909L-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T37909L-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2122333-63-3
Target
DNA/RNA Synthesis, HIV Protease
Related Pathways
Cell Cycle/Checkpoint, DNA Damage/DNA Repair, Proteases/Proteasome, Microbiology/Virology
Purity
0.9851
Bioactivity
Tenofovir diphosphate TEA (TFV-DP TEA) is the triethylamine salt of TFV-DP, an ATP-competitive DNA polymerase inhibitor that inhibits HIV-1 reverse transcriptase. It has anti-HIV/HBV potential through its incorporation into the viral DNA strand to terminate viral DNA synthesis and thus inhibit viral genome replication.
Smiles
O=P(O)(OP(OP(CO[C@@H](CN1C2=NC=NC(N)=C2N=C1)C)(O)=O)(O)=O)O.CCN(CC)CC
Molecular Formula
C9H16N5O10P3.C6H15N
Molecular Weight
548.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tenofovir diphosphate triethylamine
CAS Number2122333-63-3
PubChem CID71752361
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;N,N-diethylethanamine
Molecular FormulaC15H31N6O10P3
Molecular Weight548.36
Topological Polar Surface Area233
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count34
Formal Charge0
Complexity688
SMILES
CCN(CC)CC.C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C9H16N5O10P3.C6H15N/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19;1-4-7(5-2)6-3/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19);4-6H2,1-3H3/t6-;/m1./s1
InChIKey
SHPQIISMXAPZDX-FYZOBXCZSA-N
Chemical Structure
2D Structure
2D structure of Tenofovir diphosphate triethylamine
CAS: 2122333-63-3
CID: 71752361
Formula: C15H31N6O10P3
MW: 548.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.36
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass548.13145220
Monoisotopic Mass548.13145220
Topological Polar Surface Area233 Ų
Heavy Atom Count34
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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