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

C15H16N2O6S — CID 87253586

IUPAC[(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CO)cc(=O)nc3O2)cc1
InChIInChI=1S/C15H16N2O6S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-7-17-11(8-18)6-14(19)16-15(17)23-12/h2-6,12,18H,7-9H2,1H3/t12-/m0/s1
InChIKeyMFAIBXJMYHJTSX-LBPRGKRZSA-N
MW352.37 g/mol
LogP0.21
Rot. Bonds5

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

[(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87253586) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87253586
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name[(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CO)cc(=O)nc3O2)cc1
InChIInChI=1S/C15H16N2O6S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-7-17-11(8-18)6-14(19)16-15(17)23-12/h2-6,12,18H,7-9H2,1H3/t12-/m0/s1
InChIKeyMFAIBXJMYHJTSX-LBPRGKRZSA-N
XLogP0.21
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
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-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87253586) is [(2S)-5-(hydroxymethyl)-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-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CO)cc(=O)nc3O2)cc1.
What is the InChIKey of [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MFAIBXJMYHJTSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-7-17-11(8-18)6-14(19)16-15(17)23-12/h2-6,12,18H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 352.37 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(hydroxymethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).