[(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate

C23H26BrNO10 — CID 141451778

About [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141451778) has the molecular formula C23H26BrNO10 and a molecular weight of 560.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 141451778
• Molecular Formula: C23H26BrNO10
• Molecular Weight: 560.39 g/mol
• Exact Mass: 559.10
• IUPAC Name: [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(O)(c2ccc(CC#N)c(CBr)c2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C23H26BrNO10/c1-12(26)31-11-19-20(32-13(2)27)21(33-14(3)28)22(34-15(4)29)23(30,35-19)18-6-5-16(7-8-25)17(9-18)10-24/h5-6,9,19-22,30H,7,10-11H2,1-4H3/t19-,20-,21+,22-,23?/m1/s1/i1D,2D,3D,4D
• InChIKey: QRPNCGYLYPJIJA-PAFJIIQYSA-N
• XLogP: 1.55
• TPSA: 158.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate (CID 141451778) is [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate.

What is the SMILES notation for [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(O)(c2ccc(CC#N)c(CBr)c2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?

The InChIKey is QRPNCGYLYPJIJA-PAFJIIQYSA-N. The full InChI is InChI=1S/C23H26BrNO10/c1-12(26)31-11-19-20(32-13(2)27)21(33-14(3)28)22(34-15(4)29)23(30,35-19)18-6-5-16(7-8-25)17(9-18)10-24/h5-6,9,19-22,30H,7,10-11H2,1-4H3/t19-,20-,21+,22-,23?/m1/s1/i1D,2D,3D,4D.

What are the key properties of [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate?

[(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 560.39 g/mol, XLogP of 1.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141451778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).