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AMD-3451 trihydrochloride

CAT: 0931-T69583-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69583-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
255382-96-8
Target
Others
Related Pathways
Others
Bioactivity
AMD-3451 trihydrochloride is a CCR5/CXCR4 dual antagonist that may be useful in the treatment of HIV.
Smiles
ClC1=CC(CN2CCCNCCNCCCNCC2)=CC(Cl)=N1.Cl.Cl.Cl
Molecular Formula
C16H30Cl5N5
Molecular Weight
469.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,4,8,11-Tetraazacyclotetradecane, 1-((2,6-dichloro-4-pyridinyl)methyl)-, trihydrochloride
CAS Number255382-96-8
PubChem CID72941780
IUPAC Name1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane;trihydrochloride
Molecular FormulaC16H30Cl5N5
Molecular Weight469.7
Topological Polar Surface Area52.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity298
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=NC(=C2)Cl)Cl.Cl.Cl.Cl
InChI
InChI=1S/C16H27Cl2N5.3ClH/c17-15-11-14(12-16(18)22-15)13-23-9-2-5-20-7-6-19-3-1-4-21-8-10-23;;;/h11-12,19-21H,1-10,13H2;3*1H
InChIKey
VMPSPJAKJZDOSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4,8,11-Tetraazacyclotetradecane, 1-((2,6-dichloro-4-pyridinyl)methyl)-, trihydrochloride
CAS: 255382-96-8
CID: 72941780
Formula: C16H30Cl5N5
MW: 469.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass469.091434
Monoisotopic Mass467.094384
Topological Polar Surface Area52.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity298
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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