Glucose beta-1,3-isofagamine

C12H23NO8 — CID 4369540

IUPAC(2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC1[C@@H]([C@H]([C@@H](CN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO
InChIInChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyBEXVSXHKIARRKH-FYKVHUBJSA-N
MW309.31 g/mol
LogP-3.10
Rot. Bonds4

About Glucose beta-1,3-isofagamine

Glucose beta-1,3-isofagamine (PubChem CID 4369540) has the molecular formula C12H23NO8 and a molecular weight of 309.31 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound NameGlucose beta-1,3-isofagamine
PubChem CID4369540
Molecular FormulaC12H23NO8
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC1[C@@H]([C@H]([C@@H](CN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO
InChIInChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyBEXVSXHKIARRKH-FYKVHUBJSA-N
XLogP-3.10
TPSA152.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity332

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.31
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Glucose beta-1,3-isofagamine?
The IUPAC name of Glucose beta-1,3-isofagamine (CID 4369540) is (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for Glucose beta-1,3-isofagamine?
The canonical SMILES for Glucose beta-1,3-isofagamine is C1[C@@H]([C@H]([C@@H](CN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO.
What is the InChIKey of Glucose beta-1,3-isofagamine?
The InChIKey is BEXVSXHKIARRKH-FYKVHUBJSA-N. The full InChI is InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1.
What are the key properties of Glucose beta-1,3-isofagamine?
Glucose beta-1,3-isofagamine has a molecular weight of 309.31 g/mol, XLogP of -3.10, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Glucose beta-1,3-isofagamine is sourced from PubChem (CID 4369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).