[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate

C23H20IN3O7S — CID 166955764

IUPAC[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COSI)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H20IN3O7S/c24-35-32-13-16-18(28)19(34-22(30)15-9-5-2-6-10-15)21(33-16)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31)/t16-,18-,19+,21-/m1/s1
InChIKeyWRYTWICHSLYELS-RDPOXOKHSA-N
MW609.40 g/mol
LogP2.99
Rot. Bonds8

About [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate (PubChem CID 166955764) has the molecular formula C23H20IN3O7S and a molecular weight of 609.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
PubChem CID166955764
Molecular FormulaC23H20IN3O7S
Molecular Weight609.40 g/mol
Exact Mass609.01
IUPAC Name[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COSI)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H20IN3O7S/c24-35-32-13-16-18(28)19(34-22(30)15-9-5-2-6-10-15)21(33-16)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31)/t16-,18-,19+,21-/m1/s1
InChIKeyWRYTWICHSLYELS-RDPOXOKHSA-N
XLogP2.99
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate (CID 166955764) is [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate is O=C(Nc1ccn([C@@H]2O[C@H](COSI)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is WRYTWICHSLYELS-RDPOXOKHSA-N. The full InChI is InChI=1S/C23H20IN3O7S/c24-35-32-13-16-18(28)19(34-22(30)15-9-5-2-6-10-15)21(33-16)27-12-11-17(26-23(27)31)25-20(29)14-7-3-1-4-8-14/h1-12,16,18-19,21,28H,13H2,(H,25,26,29,31)/t16-,18-,19+,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 609.40 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 166955764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).