[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate

C44H38N4O10S — CID 139993120

IUPAC[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate
SMILESCOc1ccc(-c2c(COSC(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])cc2C(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1
InChIInChI=1S/C44H38N4O10S/c1-55-34-19-17-28(18-20-34)40-32(26-57-59-41(29-11-5-2-6-12-29)30-13-7-3-8-14-30)23-33(48(53)54)24-35(40)43(51)56-27-37-36(49)25-39(58-37)47-22-21-38(46-44(47)52)45-42(50)31-15-9-4-10-16-31/h2-24,36-37,39,41,49H,25-27H2,1H3,(H,45,46,50,52)/t36-,37+,39+/m0/s1
InChIKeyXMLNFGPLEZBZOS-OPWUGURCSA-N
MW814.87 g/mol
LogP7.54
Rot. Bonds15

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate (PubChem CID 139993120) has the molecular formula C44H38N4O10S and a molecular weight of 814.87 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate
PubChem CID139993120
Molecular FormulaC44H38N4O10S
Molecular Weight814.87 g/mol
Exact Mass814.23
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate
SMILESCOc1ccc(-c2c(COSC(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])cc2C(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1
InChIInChI=1S/C44H38N4O10S/c1-55-34-19-17-28(18-20-34)40-32(26-57-59-41(29-11-5-2-6-12-29)30-13-7-3-8-14-30)23-33(48(53)54)24-35(40)43(51)56-27-37-36(49)25-39(58-37)47-22-21-38(46-44(47)52)45-42(50)31-15-9-4-10-16-31/h2-24,36-37,39,41,49H,25-27H2,1H3,(H,45,46,50,52)/t36-,37+,39+/m0/s1
InChIKeyXMLNFGPLEZBZOS-OPWUGURCSA-N
XLogP7.54
TPSA181.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.87
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate (CID 139993120) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate is COc1ccc(-c2c(COSC(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])cc2C(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate?
The InChIKey is XMLNFGPLEZBZOS-OPWUGURCSA-N. The full InChI is InChI=1S/C44H38N4O10S/c1-55-34-19-17-28(18-20-34)40-32(26-57-59-41(29-11-5-2-6-12-29)30-13-7-3-8-14-30)23-33(48(53)54)24-35(40)43(51)56-27-37-36(49)25-39(58-37)47-22-21-38(46-44(47)52)45-42(50)31-15-9-4-10-16-31/h2-24,36-37,39,41,49H,25-27H2,1H3,(H,45,46,50,52)/t36-,37+,39+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate?
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate has a molecular weight of 814.87 g/mol, XLogP of 7.54, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate is sourced from PubChem (CID 139993120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).