[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate

C20H24N2O7S — CID 87253593

IUPAC[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cn3c(CO[C@H]4CCCCO4)cc(=O)nc3O2)cc1
InChIInChI=1S/C20H24N2O7S/c1-14-5-7-17(8-6-14)30(24,25)28-13-16-11-22-15(10-18(23)21-20(22)29-16)12-27-19-4-2-3-9-26-19/h5-8,10,16,19H,2-4,9,11-13H2,1H3/t16?,19-/m0/s1
InChIKeyOVXCNTLOVHEXID-CVMIBEPCSA-N
MW436.49 g/mol
LogP1.76
Rot. Bonds7

About [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate

[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87253593) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87253593
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cn3c(CO[C@H]4CCCCO4)cc(=O)nc3O2)cc1
InChIInChI=1S/C20H24N2O7S/c1-14-5-7-17(8-6-14)30(24,25)28-13-16-11-22-15(10-18(23)21-20(22)29-16)12-27-19-4-2-3-9-26-19/h5-8,10,16,19H,2-4,9,11-13H2,1H3/t16?,19-/m0/s1
InChIKeyOVXCNTLOVHEXID-CVMIBEPCSA-N
XLogP1.76
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate
CID 87253932
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
CID 87253594
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[[4-(2,5-difluorophenyl)-2-fluorophenoxy]methyl]-5-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060215

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87253593) is [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cn3c(CO[C@H]4CCCCO4)cc(=O)nc3O2)cc1.
What is the InChIKey of [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OVXCNTLOVHEXID-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-14-5-7-17(8-6-14)30(24,25)28-13-16-11-22-15(10-18(23)21-20(22)29-16)12-27-19-4-2-3-9-26-19/h5-8,10,16,19H,2-4,9,11-13H2,1H3/t16?,19-/m0/s1.
What are the key properties of [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 436.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-oxan-2-yl]oxymethyl]-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).