[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate

C21H41N5O10S — CID 131839589

About [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate (PubChem CID 131839589) has the molecular formula C21H41N5O10S and a molecular weight of 555.65 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate
• PubChem CID: 131839589
• Molecular Formula: C21H41N5O10S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate
• SMILES: CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C21H41N5O10S/c1-4-26-13-7-12(24)15(34-19-11(23)6-5-10(8-22)33-19)14(27)16(13)35-20-17(36-37(29,30)31)18(25-3)21(2,28)9-32-20/h5,11-20,25-28H,4,6-9,22-24H2,1-3H3,(H,29,30,31)/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1
• InChIKey: VTFBKBQSSBVNJV-BEMSQXLASA-N
• XLogP: -3.37
• TPSA: 243.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate (CID 131839589) is [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate is CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate?

The InChIKey is VTFBKBQSSBVNJV-BEMSQXLASA-N. The full InChI is InChI=1S/C21H41N5O10S/c1-4-26-13-7-12(24)15(34-19-11(23)6-5-10(8-22)33-19)14(27)16(13)35-20-17(36-37(29,30)31)18(25-3)21(2,28)9-32-20/h5,11-20,25-28H,4,6-9,22-24H2,1-3H3,(H,29,30,31)/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate?

[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate has a molecular weight of 555.65 g/mol, XLogP of -3.37, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-hydroxy-5-methyl-4-(methylamino)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 131839589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).