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

C16H18N2O6S — CID 87253590

IUPAC[(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOCc1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H18N2O6S/c1-11-3-5-14(6-4-11)25(20,21)23-10-13-8-18-12(9-22-2)7-15(19)17-16(18)24-13/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyUZRNIPHQAHSJSD-ZDUSSCGKSA-N
MW366.40 g/mol
LogP0.86
Rot. Bonds6

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

[(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87253590) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87253590
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOCc1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H18N2O6S/c1-11-3-5-14(6-4-11)25(20,21)23-10-13-8-18-12(9-22-2)7-15(19)17-16(18)24-13/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyUZRNIPHQAHSJSD-ZDUSSCGKSA-N
XLogP0.86
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87253590) is [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is COCc1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UZRNIPHQAHSJSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-11-3-5-14(6-4-11)25(20,21)23-10-13-8-18-12(9-22-2)7-15(19)17-16(18)24-13/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 366.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(methoxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).