(2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H37N3O13 — CID 71158504

About (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71158504) has the molecular formula C21H37N3O13 and a molecular weight of 539.54 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71158504
• Molecular Formula: C21H37N3O13
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.23
• IUPAC Name: (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1[C@H](OCCN=[N+]=[N-])OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1OC1C[C@@H](O)C(O)[C@H](C)O1
• InChI: InChI=1S/C21H37N3O13/c1-8-18(36-13-5-10(27)14(28)9(2)33-13)19(12(7-26)35-20(8)32-4-3-23-24-22)37-21-17(31)16(30)15(29)11(6-25)34-21/h8-21,25-31H,3-7H2,1-2H3/t8?,9-,10+,11?,12?,13?,14?,15-,16-,17?,18+,19+,20+,21-/m0/s1
• InChIKey: BUXQCRZEAVIGTI-WEGCMHIISA-N
• XLogP: -2.91
• TPSA: 245.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71158504) is (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1[C@H](OCCN=[N+]=[N-])OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1OC1C[C@@H](O)C(O)[C@H](C)O1.

What is the InChIKey of (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BUXQCRZEAVIGTI-WEGCMHIISA-N. The full InChI is InChI=1S/C21H37N3O13/c1-8-18(36-13-5-10(27)14(28)9(2)33-13)19(12(7-26)35-20(8)32-4-3-23-24-22)37-21-17(31)16(30)15(29)11(6-25)34-21/h8-21,25-31H,3-7H2,1-2H3/t8?,9-,10+,11?,12?,13?,14?,15-,16-,17?,18+,19+,20+,21-/m0/s1.

What are the key properties of (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 539.54 g/mol, XLogP of -2.91, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-[(4R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71158504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).