(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol

C23H40N4O13 — CID 176584613

About (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol

(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol (PubChem CID 176584613) has the molecular formula C23H40N4O13 and a molecular weight of 580.59 g/mol. Its IUPAC name is (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol
• PubChem CID: 176584613
• Molecular Formula: C23H40N4O13
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.26
• IUPAC Name: (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol
• SMILES: CC1=NC2[C@@H](O1)OC(CO)[C@@H](O[C@@H]1OC(COCCOCCCOCCOCCN=[N+]=[N-])[C@@H](O)[C@H](O)C1O)[C@@H]2O
• InChI: InChI=1S/C23H40N4O13/c1-13-26-16-18(30)21(14(11-28)38-22(16)37-13)40-23-20(32)19(31)17(29)15(39-23)12-36-10-9-34-5-2-4-33-7-8-35-6-3-25-27-24/h14-23,28-32H,2-12H2,1H3/t14?,15?,16?,17-,18-,19+,20?,21-,22+,23+/m1/s1
• InChIKey: NCZLESXZZXPWHX-FKAWDTDVSA-N
• XLogP: -2.16
• TPSA: 236.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol (CID 176584613) is (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol is CC1=NC2[C@@H](O1)OC(CO)[C@@H](O[C@@H]1OC(COCCOCCCOCCOCCN=[N+]=[N-])[C@@H](O)[C@H](O)C1O)[C@@H]2O.

What is the InChIKey of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol?

The InChIKey is NCZLESXZZXPWHX-FKAWDTDVSA-N. The full InChI is InChI=1S/C23H40N4O13/c1-13-26-16-18(30)21(14(11-28)38-22(16)37-13)40-23-20(32)19(31)17(29)15(39-23)12-36-10-9-34-5-2-4-33-7-8-35-6-3-25-27-24/h14-23,28-32H,2-12H2,1H3/t14?,15?,16?,17-,18-,19+,20?,21-,22+,23+/m1/s1.

What are the key properties of (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol?

(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol has a molecular weight of 580.59 g/mol, XLogP of -2.16, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 176584613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).