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Gabapentin Lactose Adduct

CAT: 1299-RM-G021606-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G021606-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1990449-64-3
Synonyms
2- ((2,3-dihydroxy-5- (hydroxymethyl) -4- (((2S,3R,4S,5R,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydrofuran-2-yl) methyl) -2-azaspiro[4.5]decan-3-one
Molecular Formula
C21H35NO11
Molecular Weight
477.5
Target Alternative Name
Gabapentin
Product Name Synonym
2- ((2,3-dihydroxy-5- (hydroxymethyl) -4- (((2S,3R,4S,5R,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydrofuran-2-yl) methyl) -2-azaspiro[4.5]decan-3-one

Chemical Information

Gabapentine Lactose Adduct
CAS Number1990449-64-3
PubChem CID171042838
IUPAC Name2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one
Molecular FormulaC21H35NO11
Molecular Weight477.5
XLogP-2.9
Topological Polar Surface Area190
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
C1CCC2(CC1)CC(=O)N(C2)CC3(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H35NO11/c23-7-11-14(26)15(27)16(28)19(31-11)32-17-12(8-24)33-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20/h11-12,14-19,23-24,26-30H,1-10H2
InChIKey
DQSXZCQUSIDONM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gabapentine Lactose Adduct
CAS: 1990449-64-3
CID: 171042838
Formula: C21H35NO11
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP3-2.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass477.22101093
Monoisotopic Mass477.22101093
Topological Polar Surface Area190 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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