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

C28H50N6O12 — CID 155644041

About (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 155644041) has the molecular formula C28H50N6O12 and a molecular weight of 662.74 g/mol. Its IUPAC name is (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 155644041
• Molecular Formula: C28H50N6O12
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.35
• IUPAC Name: (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
• SMILES: CCCCCOCC(COCCCCC)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/C28H50N6O12/c1-3-5-7-9-41-15-18(16-42-10-8-6-4-2)43-14-17-12-34(33-31-17)13-20-22(36)24(38)26(40)28(45-20)46-27-25(39)23(37)21(35)19(44-27)11-30-32-29/h12,18-28,35-40H,3-11,13-16H2,1-2H3/t19?,20?,21-,22-,23+,24?,25?,26?,27-,28-/m1/s1
• InChIKey: OYTFNGRGLJHMLW-RLAMHIROSA-N
• XLogP: -0.48
• TPSA: 256.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	-0.48
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-dipentoxypropan-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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol (CID 155644041) is (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-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-dipentoxypropan-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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is CCCCCOCC(COCCCCC)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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is OYTFNGRGLJHMLW-RLAMHIROSA-N. The full InChI is InChI=1S/C28H50N6O12/c1-3-5-7-9-41-15-18(16-42-10-8-6-4-2)43-14-17-12-34(33-31-17)13-20-22(36)24(38)26(40)28(45-20)46-27-25(39)23(37)21(35)19(44-27)11-30-32-29/h12,18-28,35-40H,3-11,13-16H2,1-2H3/t19?,20?,21-,22-,23+,24?,25?,26?,27-,28-/m1/s1.

What are the key properties of (3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 662.74 g/mol, XLogP of -0.48, 21 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-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 155644041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).