[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C16H18N2O8S — CID 11918408

IUPAC[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H18N2O8S/c1-9-2-4-10(5-3-9)27(23,24)26-14-13(21)11(8-19)25-15(14)18-7-6-12(20)17-16(18)22/h2-7,11,13-15,19,21H,8H2,1H3,(H,17,20,22)/t11-,13+,14+,15-/m0/s1
InChIKeyPELFVTNUPTXPNF-MYPMTAMASA-N
MW398.39 g/mol
LogP-1.13
Rot. Bonds5

About [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11918408) has the molecular formula C16H18N2O8S and a molecular weight of 398.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID11918408
Molecular FormulaC16H18N2O8S
Molecular Weight398.39 g/mol
Exact Mass398.08
IUPAC Name[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H18N2O8S/c1-9-2-4-10(5-3-9)27(23,24)26-14-13(21)11(8-19)25-15(14)18-7-6-12(20)17-16(18)22/h2-7,11,13-15,19,21H,8H2,1H3,(H,17,20,22)/t11-,13+,14+,15-/m0/s1
InChIKeyPELFVTNUPTXPNF-MYPMTAMASA-N
XLogP-1.13
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
dilithium;[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
CID 90473529
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 11918408) is [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is PELFVTNUPTXPNF-MYPMTAMASA-N. The full InChI is InChI=1S/C16H18N2O8S/c1-9-2-4-10(5-3-9)27(23,24)26-14-13(21)11(8-19)25-15(14)18-7-6-12(20)17-16(18)22/h2-7,11,13-15,19,21H,8H2,1H3,(H,17,20,22)/t11-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 398.39 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11918408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).