Calystegine B2

CAT: 1596-AR-C09147-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-C09147-05Size:150

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CAS Number

127414-85-1

Synonyms

(1R,2S,3R,4S,5R) -8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol; Nortropanoline

Molecular Formula

C7H13NO4

Molecular Weight

175.19

API Name

Calystegine

Chemical Information

Calystegine B2

calystegine B2 has been reported in Duboisia leichhardtii, Morus alba, and other organisms with data available.

CAS Number	127414-85-1
PubChem CID	124434
IUPAC Name	(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Molecular Formula	C7H13NO4
Molecular Weight	175.18
XLogP	-2.4
Topological Polar Surface Area	93
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	200

SMILES

C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O

InChI

InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

InChIKey

FXFBVZOJVHCEDO-IBISWUOJSA-N

Chemical Structure

2D Structure

CAS: 127414-85-1

CID: 124434

Formula: C7H13NO4

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	175.08445790
Monoisotopic Mass	175.08445790
Topological Polar Surface Area	93 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	200
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes