(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

C38H70N6O12 — CID 155644069

About (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol

(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 155644069) has the molecular formula C38H70N6O12 and a molecular weight of 803.01 g/mol. Its IUPAC name is (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 155644069
• Molecular Formula: C38H70N6O12
• Molecular Weight: 803.01 g/mol
• Exact Mass: 802.51
• IUPAC Name: (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
• SMILES: CCCCCCCCCCOCC(COCCCCCCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1
• InChI: InChI=1S/C38H70N6O12/c1-3-5-7-9-11-13-15-17-19-51-25-28(26-52-20-18-16-14-12-10-8-6-4-2)53-24-27-22-44(43-41-27)23-30-32(46)34(48)36(50)38(55-30)56-37-35(49)33(47)31(45)29(54-37)21-40-42-39/h22,28-38,45-50H,3-21,23-26H2,1-2H3/t29?,30?,31-,32-,33+,34?,35?,36?,37-,38-/m1/s1
• InChIKey: VFJXVZVHHWBITJ-JZJGRXOLSA-N
• XLogP: 3.42
• TPSA: 256.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 155644069) is (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCCCCCCOCC(COCCCCCCCCCC)OCc1cn(CC2O[C@H](O[C@H]3OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C3O)C(O)C(O)[C@@H]2O)nn1.

What is the InChIKey of (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is VFJXVZVHHWBITJ-JZJGRXOLSA-N. The full InChI is InChI=1S/C38H70N6O12/c1-3-5-7-9-11-13-15-17-19-51-25-28(26-52-20-18-16-14-12-10-8-6-4-2)53-24-27-22-44(43-41-27)23-30-32(46)34(48)36(50)38(55-30)56-37-35(49)33(47)31(45)29(54-37)21-40-42-39/h22,28-38,45-50H,3-21,23-26H2,1-2H3/t29?,30?,31-,32-,33+,34?,35?,36?,37-,38-/m1/s1.

What are the key properties of (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?

(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 803.01 g/mol, XLogP of 3.42, 31 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 155644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).