[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate

C33H29ClN4O9S — CID 139235669

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)n1
InChIInChI=1S/C33H29ClN4O9S/c1-2-18-48-33-35-27(34)24(38(42)43)28(37-33)36-29-26(47-32(41)22-16-10-5-11-17-22)25(46-31(40)21-14-8-4-9-15-21)23(45-29)19-44-30(39)20-12-6-3-7-13-20/h3-17,23,25-26,29H,2,18-19H2,1H3,(H,35,36,37)/t23-,25-,26-,29-/m1/s1
InChIKeyIHMIBIUOCDBZQI-CTDWIVFPSA-N
MW693.13 g/mol
LogP5.99
Rot. Bonds13

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate (PubChem CID 139235669) has the molecular formula C33H29ClN4O9S and a molecular weight of 693.13 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
PubChem CID139235669
Molecular FormulaC33H29ClN4O9S
Molecular Weight693.13 g/mol
Exact Mass692.13
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)n1
InChIInChI=1S/C33H29ClN4O9S/c1-2-18-48-33-35-27(34)24(38(42)43)28(37-33)36-29-26(47-32(41)22-16-10-5-11-17-22)25(46-31(40)21-14-8-4-9-15-21)23(45-29)19-44-30(39)20-12-6-3-7-13-20/h3-17,23,25-26,29H,2,18-19H2,1H3,(H,35,36,37)/t23-,25-,26-,29-/m1/s1
InChIKeyIHMIBIUOCDBZQI-CTDWIVFPSA-N
XLogP5.99
TPSA169.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.13
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
CID 144528987
[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10349761
diethyl 2-[[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]amino]methylidene]propanedioate
CID 14351826
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate (CID 139235669) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)n1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
The InChIKey is IHMIBIUOCDBZQI-CTDWIVFPSA-N. The full InChI is InChI=1S/C33H29ClN4O9S/c1-2-18-48-33-35-27(34)24(38(42)43)28(37-33)36-29-26(47-32(41)22-16-10-5-11-17-22)25(46-31(40)21-14-8-4-9-15-21)23(45-29)19-44-30(39)20-12-6-3-7-13-20/h3-17,23,25-26,29H,2,18-19H2,1H3,(H,35,36,37)/t23-,25-,26-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate has a molecular weight of 693.13 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 139235669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).