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Abacavir

CAT: 0926-NA10018-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-NA10018-01Size:10 g
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CAS Number
136470-78-5
MDL Number
MFCD08706393
Smiles
C1CC1NC2=C3C (=NC (=N2) N) N (C=N3) [C@@H]4C[C@@H] (C=C4) CO
Molecular Formula
C14H18N6O
Molecular Weight
286.33 g/mol
Controlled
No

Chemical Information

Abacavir

Abacavir is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a drug allergen.

CAS Number136470-78-5
PubChem CID441300
IUPAC Name[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
Molecular FormulaC14H18N6O
Molecular Weight286.33
XLogP0.9
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity414
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO
InChI
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
InChIKey
MCGSCOLBFJQGHM-SCZZXKLOSA-N
Chemical Structure
2D Structure
2D structure of Abacavir
CAS: 136470-78-5
CID: 441300
Formula: C14H18N6O
MW: 286.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.33
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass286.15420922
Monoisotopic Mass286.15420922
Topological Polar Surface Area102 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
001006Abacavir

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