2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H32F3N3O12 — CID 137393836

About 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 137393836) has the molecular formula C18H32F3N3O12 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 137393836
• Molecular Formula: C18H32F3N3O12
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OC2C(NF)CC(NF)C(OC3OC(CO)C(O)C(NF)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C18H32F3N3O12/c19-22-4-1-5(23-20)16(36-18-13(31)12(30)10(28)7(3-26)34-18)14(32)15(4)35-17-11(29)8(24-21)9(27)6(2-25)33-17/h4-18,22-32H,1-3H2
• InChIKey: SQZLOVWMXAZHKI-UHFFFAOYSA-N
• XLogP: -5.71
• TPSA: 234.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 137393836) is 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2C(NF)CC(NF)C(OC3OC(CO)C(O)C(NF)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SQZLOVWMXAZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N3O12/c19-22-4-1-5(23-20)16(36-18-13(31)12(30)10(28)7(3-26)34-18)14(32)15(4)35-17-11(29)8(24-21)9(27)6(2-25)33-17/h4-18,22-32H,1-3H2.

What are the key properties of 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 539.46 g/mol, XLogP of -5.71, 9 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(fluoroamino)-3-[4-(fluoroamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 137393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).