N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide

C25H49FN6O8 — CID 88891106

About N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide (PubChem CID 88891106) has the molecular formula C25H49FN6O8 and a molecular weight of 580.70 g/mol. Its IUPAC name is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide.

Molecular Properties

• Compound Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide
• PubChem CID: 88891106
• Molecular Formula: C25H49FN6O8
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.36
• IUPAC Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide
• SMILES: CN[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCCF)CCC3N)[C@@H](N)C[C@H]2/N=C(\N)C(C)(C)O)OCC1(C)O
• InChI: InChI=1S/C25H49FN6O8/c1-24(2,35)23(29)32-15-9-14(28)18(39-21-13(27)6-5-12(38-21)10-31-8-7-26)16(33)19(15)40-22-17(34)20(30-4)25(3,36)11-37-22/h12-22,30-31,33-36H,5-11,27-28H2,1-4H3,(H2,29,32)/t12-,13?,14-,15+,16?,17?,18?,19?,20+,21+,22+,25?/m0/s1
• InChIKey: FUABKKXTQZFZMS-LJSOFSHYSA-N
• XLogP: -3.21
• TPSA: 232.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide?

The IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide (CID 88891106) is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide.

What is the SMILES notation for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide?

The canonical SMILES for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide is CN[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCCF)CCC3N)[C@@H](N)C[C@H]2/N=C(\N)C(C)(C)O)OCC1(C)O.

What is the InChIKey of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide?

The InChIKey is FUABKKXTQZFZMS-LJSOFSHYSA-N. The full InChI is InChI=1S/C25H49FN6O8/c1-24(2,35)23(29)32-15-9-14(28)18(39-21-13(27)6-5-12(38-21)10-31-8-7-26)16(33)19(15)40-22-17(34)20(30-4)25(3,36)11-37-22/h12-22,30-31,33-36H,5-11,27-28H2,1-4H3,(H2,29,32)/t12-,13?,14-,15+,16?,17?,18?,19?,20+,21+,22+,25?/m0/s1.

What are the key properties of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide?

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide has a molecular weight of 580.70 g/mol, XLogP of -3.21, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 88891106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).