[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate

C27H32N2O11S2 — CID 11082688

IUPAC[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@](COCc2ccccc2)(n2ccc(=O)[nH]c2=O)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H32N2O11S2/c1-41(32,33)38-18-26(19-39-42(2,34)35)23(37-17-22-11-7-4-8-12-22)15-27(40-26,29-14-13-24(30)28-25(29)31)20-36-16-21-9-5-3-6-10-21/h3-14,23H,15-20H2,1-2H3,(H,28,30,31)/t23-,27-/m0/s1
InChIKeyJSYYHZUKPBRAAV-HOFKKMOUSA-N
MW624.69 g/mol
LogP1.10
Rot. Bonds14

About [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate

[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate (PubChem CID 11082688) has the molecular formula C27H32N2O11S2 and a molecular weight of 624.69 g/mol. Its IUPAC name is [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
PubChem CID11082688
Molecular FormulaC27H32N2O11S2
Molecular Weight624.69 g/mol
Exact Mass624.14
IUPAC Name[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@](COCc2ccccc2)(n2ccc(=O)[nH]c2=O)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H32N2O11S2/c1-41(32,33)38-18-26(19-39-42(2,34)35)23(37-17-22-11-7-4-8-12-22)15-27(40-26,29-14-13-24(30)28-25(29)31)20-36-16-21-9-5-3-6-10-21/h3-14,23H,15-20H2,1-2H3,(H,28,30,31)/t23-,27-/m0/s1
InChIKeyJSYYHZUKPBRAAV-HOFKKMOUSA-N
XLogP1.10
TPSA169.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate (CID 11082688) is [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@](COCc2ccccc2)(n2ccc(=O)[nH]c2=O)C[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate?
The InChIKey is JSYYHZUKPBRAAV-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H32N2O11S2/c1-41(32,33)38-18-26(19-39-42(2,34)35)23(37-17-22-11-7-4-8-12-22)15-27(40-26,29-14-13-24(30)28-25(29)31)20-36-16-21-9-5-3-6-10-21/h3-14,23H,15-20H2,1-2H3,(H,28,30,31)/t23-,27-/m0/s1.
What are the key properties of [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate?
[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate has a molecular weight of 624.69 g/mol, XLogP of 1.10, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11082688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).