2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine

C23H44FN7O10 — CID 138726604

About 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine

2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine (PubChem CID 138726604) has the molecular formula C23H44FN7O10 and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine
• PubChem CID: 138726604
• Molecular Formula: C23H44FN7O10
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.31
• IUPAC Name: 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine
• SMILES: CNC1CC(N)C(O)C(F)C1OC1OC2C(CC1N)OC(OC1OC(CO)C(N=C(N)N)C(O)C1O)C(NC)C2O
• InChI: InChI=1S/C23H44FN7O10/c1-29-8-3-6(25)14(33)11(24)18(8)39-20-7(26)4-9-19(40-20)16(35)13(30-2)21(37-9)41-22-17(36)15(34)12(31-23(27)28)10(5-32)38-22/h6-22,29-30,32-36H,3-5,25-26H2,1-2H3,(H4,27,28,31)
• InChIKey: KOTMVIWOSZFBMP-UHFFFAOYSA-N
• XLogP: -6.40
• TPSA: 287.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	-6.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine?

The IUPAC name of 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine (CID 138726604) is 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine.

What is the SMILES notation for 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine?

The canonical SMILES for 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine is CNC1CC(N)C(O)C(F)C1OC1OC2C(CC1N)OC(OC1OC(CO)C(N=C(N)N)C(O)C1O)C(NC)C2O.

What is the InChIKey of 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine?

The InChIKey is KOTMVIWOSZFBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44FN7O10/c1-29-8-3-6(25)14(33)11(24)18(8)39-20-7(26)4-9-19(40-20)16(35)13(30-2)21(37-9)41-22-17(36)15(34)12(31-23(27)28)10(5-32)38-22/h6-22,29-30,32-36H,3-5,25-26H2,1-2H3,(H4,27,28,31).

What are the key properties of 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine?

2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine has a molecular weight of 597.64 g/mol, XLogP of -6.40, 8 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine is sourced from PubChem (CID 138726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).