Abacavir-d4

CAT: 0024-sc-217548ASize: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-217548ASize:10 mg

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CAS Number

1217731-56-0

Chemical Information

Abacavir-d4

CAS Number	1217731-56-0
PubChem CID	46779835
IUPAC Name	[(1S,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol
Molecular Formula	C14H18N6O
Molecular Weight	290.36
XLogP	0.9
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	414

SMILES

[2H]C1(C(C1([2H])[2H])NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO)[2H]

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/i2D2,3D2

InChIKey

MCGSCOLBFJQGHM-ZOTQTBSBSA-N

Chemical Structure

2D Structure

CAS: 1217731-56-0

CID: 46779835

Formula: C14H18N6O

MW: 290.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.36
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	290.17931620
Monoisotopic Mass	290.17931620
Topological Polar Surface Area	102 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	414
Isotope Atom Count	4
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes