[(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate

C23H46N6O16S — CID 125418995

About [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate

[(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate (PubChem CID 125418995) has the molecular formula C23H46N6O16S and a molecular weight of 694.71 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
• PubChem CID: 125418995
• Molecular Formula: C23H46N6O16S
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.27
• IUPAC Name: [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@H](N)C[C@H](N)[C@@H]3O[C@@H]3O[C@H](CN)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]3N)O[C@H]2CO)[C@H](N)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H46N6O16S/c24-2-7-13(32)14(33)10(28)21(39-7)43-18-9(4-30)41-23(16(18)35)44-20-12(31)5(26)1-6(27)17(20)42-22-11(29)15(34)19(8(3-25)40-22)45-46(36,37)38/h5-23,30-35H,1-4,24-29H2,(H,36,37,38)/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1
• InChIKey: WTGHGXUHKQDLAT-IPFPHQOXSA-N
• XLogP: -9.07
• TPSA: 396.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	-9.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate (CID 125418995) is [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@H](N)C[C@H](N)[C@@H]3O[C@@H]3O[C@H](CN)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]3N)O[C@H]2CO)[C@H](N)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate?

The InChIKey is WTGHGXUHKQDLAT-IPFPHQOXSA-N. The full InChI is InChI=1S/C23H46N6O16S/c24-2-7-13(32)14(33)10(28)21(39-7)43-18-9(4-30)41-23(16(18)35)44-20-12(31)5(26)1-6(27)17(20)42-22-11(29)15(34)19(8(3-25)40-22)45-46(36,37)38/h5-23,30-35H,1-4,24-29H2,(H,36,37,38)/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate?

[(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate has a molecular weight of 694.71 g/mol, XLogP of -9.07, 11 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 125418995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).