[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate

C36H28N6O10 — CID 6917785

IUPAC[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(N[C@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27-,28-,29-,30-,36+/m1/s1
InChIKeyZLNMZWDQJJAEAM-QPBDZWBWSA-N
MW704.65 g/mol
LogP2.65
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate

[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 6917785) has the molecular formula C36H28N6O10 and a molecular weight of 704.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate
PubChem CID6917785
Molecular FormulaC36H28N6O10
Molecular Weight704.65 g/mol
Exact Mass704.19
IUPAC Name[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(N[C@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27-,28-,29-,30-,36+/m1/s1
InChIKeyZLNMZWDQJJAEAM-QPBDZWBWSA-N
XLogP2.65
TPSA207.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate (CID 6917785) is [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate is O=C(N[C@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is ZLNMZWDQJJAEAM-QPBDZWBWSA-N. The full InChI is InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27-,28-,29-,30-,36+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate?
[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 704.65 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 6917785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).