(Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium

C16H31N4O11- — CID 172918213

About (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium

(Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium (PubChem CID 172918213) has the molecular formula C16H31N4O11- and a molecular weight of 455.44 g/mol. Its IUPAC name is (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium.

Molecular Properties

• Compound Name: (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium
• PubChem CID: 172918213
• Molecular Formula: C16H31N4O11-
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.20
• IUPAC Name: (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium
• SMILES: COC1[C@@H](CN(CCN)/[N+]([O-])=N/[O-])O[C@H](OC2[C@@H](CO)O[C@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C16H32N4O11/c1-7-10(22)11(23)15(9(6-21)29-7)31-16-13(25)12(24)14(28-2)8(30-16)5-19(4-3-17)20(27)18-26/h7-16,21-26H,3-6,17H2,1-2H3/p-1/b20-18-/t7-,8-,9-,10+,11-,12-,13-,14?,15?,16-/m1/s1
• InChIKey: BEVJUQAJQJTXJF-PWRYHEPRSA-M
• XLogP: -4.03
• TPSA: 228.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium?

The IUPAC name of (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium (CID 172918213) is (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium.

What is the SMILES notation for (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium?

The canonical SMILES for (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium is COC1[C@@H](CN(CCN)/[N+]([O-])=N/[O-])O[C@H](OC2[C@@H](CO)O[C@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium?

The InChIKey is BEVJUQAJQJTXJF-PWRYHEPRSA-M. The full InChI is InChI=1S/C16H32N4O11/c1-7-10(22)11(23)15(9(6-21)29-7)31-16-13(25)12(24)14(28-2)8(30-16)5-19(4-3-17)20(27)18-26/h7-16,21-26H,3-6,17H2,1-2H3/p-1/b20-18-/t7-,8-,9-,10+,11-,12-,13-,14?,15?,16-/m1/s1.

What are the key properties of (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium?

(Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium has a molecular weight of 455.44 g/mol, XLogP of -4.03, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[2-aminoethyl-[[(2R,4R,5R,6R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl]amino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 172918213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).