N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide

C25H47N5O9 — CID 89424728

About N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide (PubChem CID 89424728) has the molecular formula C25H47N5O9 and a molecular weight of 561.68 g/mol. Its IUPAC name is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide
• PubChem CID: 89424728
• Molecular Formula: C25H47N5O9
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.34
• IUPAC Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide
• SMILES: C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCCO)CCC3N)[C@@H](N)C[C@H]2/N=C(\N)C2(O)CC2)OCC1(C)O
• InChI: InChI=1S/C25H47N5O9/c1-12-17(32)22(36-11-24(12,2)34)39-20-16(30-23(28)25(35)5-6-25)9-15(27)19(18(20)33)38-21-14(26)4-3-13(37-21)10-29-7-8-31/h12-22,29,31-35H,3-11,26-27H2,1-2H3,(H2,28,30)/t12-,13+,14?,15+,16-,17?,18?,19?,20?,21-,22-,24?/m1/s1
• InChIKey: CKLHRTPMXNGWKX-NBWOMNJJSA-N
• XLogP: -3.38
• TPSA: 240.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	-3.38
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-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide?

The IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide (CID 89424728) is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide.

What is the SMILES notation for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide?

The canonical SMILES for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide is C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCCO)CCC3N)[C@@H](N)C[C@H]2/N=C(\N)C2(O)CC2)OCC1(C)O.

What is the InChIKey of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide?

The InChIKey is CKLHRTPMXNGWKX-NBWOMNJJSA-N. The full InChI is InChI=1S/C25H47N5O9/c1-12-17(32)22(36-11-24(12,2)34)39-20-16(30-23(28)25(35)5-6-25)9-15(27)19(18(20)33)38-21-14(26)4-3-13(37-21)10-29-7-8-31/h12-22,29,31-35H,3-11,26-27H2,1-2H3,(H2,28,30)/t12-,13+,14?,15+,16-,17?,18?,19?,20?,21-,22-,24?/m1/s1.

What are the key properties of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide?

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide has a molecular weight of 561.68 g/mol, XLogP of -3.38, 10 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-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboximidamide is sourced from PubChem (CID 89424728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).