3-Deoxy-D-glucose

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CAS Number

2490-91-7

MDL Number

MFCD00132955

Smiles

OC[C@H]1OC(O)[C@H](O)C[C@@H]1O

Chemical Information

3-Deoxyglucose

CAS Number	2490-91-7
PubChem CID	151016
IUPAC Name	(2R,4S,5R)-2,4,5,6-tetrahydroxyhexanal
Molecular Formula	C6H12O5
Molecular Weight	164.16
XLogP	-2.5
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	116

SMILES

C([C@H](C=O)O)[C@@H]([C@@H](CO)O)O

InChI

InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6-/m1/s1

InChIKey

KDSPLKNONIUZSZ-NGJCXOISSA-N

Chemical Structure

2D Structure

CAS: 2490-91-7

CID: 151016

Formula: C6H12O5

MW: 164.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.16
XLogP3	-2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	164.06847348
Monoisotopic Mass	164.06847348
Topological Polar Surface Area	98 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC7307	3-Deoxy-3-fluoro-D-glucose
BICL4266-01	2-Deoxy-D-glucose
BUP18508-01	2-Deoxy-D-glucose
OR3900T-01	2-Deoxy-D-glucose
OR1039746	2-Deoxy-D-glucose-13C
BICL4267-01	3-Deoxy-D-glucosone
OR3750T	2-Acetamido-2-deoxy-D-glucose 3-acetate
PC7306	2-Deoxy-2-fluoro-D-glucose
BIC6205	2-Chloro-2-deoxy-D-glucose
BID1009-01	2-Deoxy-2-fluoro-D-glucose