N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide

C23H45FN6O10 — CID 77426931

About N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide

N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide (PubChem CID 77426931) has the molecular formula C23H45FN6O10 and a molecular weight of 584.64 g/mol. Its IUPAC name is N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide.

Molecular Properties

• Compound Name: N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide
• PubChem CID: 77426931
• Molecular Formula: C23H45FN6O10
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.32
• IUPAC Name: N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide
• SMILES: N/C(=N/C1CC(N)C(OC2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O)C(O)CF
• InChI: InChI=1S/C23H45FN6O10/c24-6-13(33)21(28)30-12-5-11(26)19(39-22-10(25)2-1-9(37-22)7-29-3-4-31)18(36)20(12)40-23-17(35)15(27)16(34)14(8-32)38-23/h9-20,22-23,29,31-36H,1-8,25-27H2,(H2,28,30)
• InChIKey: RCXNABBPMYZDKG-UHFFFAOYSA-N
• XLogP: -5.91
• TPSA: 286.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide?

The IUPAC name of N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide (CID 77426931) is N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide.

What is the SMILES notation for N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide?

The canonical SMILES for N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide is N/C(=N/C1CC(N)C(OC2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O)C(O)CF.

What is the InChIKey of N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide?

The InChIKey is RCXNABBPMYZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45FN6O10/c24-6-13(33)21(28)30-12-5-11(26)19(39-22-10(25)2-1-9(37-22)7-29-3-4-31)18(36)20(12)40-23-17(35)15(27)16(34)14(8-32)38-23/h9-20,22-23,29,31-36H,1-8,25-27H2,(H2,28,30).

What are the key properties of N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide?

N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide has a molecular weight of 584.64 g/mol, XLogP of -5.91, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-fluoro-2-hydroxypropanimidamide is sourced from PubChem (CID 77426931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).