[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate

C18H21N3O9S2 — CID 95906158

IUPAC[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H21N3O9S2/c1-31(24,25)28-11-14-13(30-32(2,26)27)10-16(29-14)21-9-8-15(20-18(21)23)19-17(22)12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3,(H,19,20,22,23)/t13-,14-,16-/m1/s1
InChIKeyHFBCERYJWAHIRX-IIAWOOMASA-N
MW487.51 g/mol
LogP0.10
Rot. Bonds8

About [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate

[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate (PubChem CID 95906158) has the molecular formula C18H21N3O9S2 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
PubChem CID95906158
Molecular FormulaC18H21N3O9S2
Molecular Weight487.51 g/mol
Exact Mass487.07
IUPAC Name[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H21N3O9S2/c1-31(24,25)28-11-14-13(30-32(2,26)27)10-16(29-14)21-9-8-15(20-18(21)23)19-17(22)12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3,(H,19,20,22,23)/t13-,14-,16-/m1/s1
InChIKeyHFBCERYJWAHIRX-IIAWOOMASA-N
XLogP0.10
TPSA159.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 15124190
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 145408437
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate (CID 95906158) is [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
The InChIKey is HFBCERYJWAHIRX-IIAWOOMASA-N. The full InChI is InChI=1S/C18H21N3O9S2/c1-31(24,25)28-11-14-13(30-32(2,26)27)10-16(29-14)21-9-8-15(20-18(21)23)19-17(22)12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3,(H,19,20,22,23)/t13-,14-,16-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate?
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate has a molecular weight of 487.51 g/mol, XLogP of 0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 95906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).