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

C11H13N3O8S — CID 87408819

IUPAC[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](n2cc(C#N)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H13N3O8S/c1-23(19,20)22-8-6(4-15)21-10(7(8)16)14-3-5(2-12)9(17)13-11(14)18/h3,6-8,10,15-16H,4H2,1H3,(H,13,17,18)/t6-,7-,8+,10-/m1/s1
InChIKeyBTZQEKPEHKJZBQ-BDNRQGISSA-N
MW347.31 g/mol
LogP-3.00
Rot. Bonds4

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

[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 87408819) has the molecular formula C11H13N3O8S and a molecular weight of 347.31 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID87408819
Molecular FormulaC11H13N3O8S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](n2cc(C#N)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H13N3O8S/c1-23(19,20)22-8-6(4-15)21-10(7(8)16)14-3-5(2-12)9(17)13-11(14)18/h3,6-8,10,15-16H,4H2,1H3,(H,13,17,18)/t6-,7-,8+,10-/m1/s1
InChIKeyBTZQEKPEHKJZBQ-BDNRQGISSA-N
XLogP-3.00
TPSA171.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87409732
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]pyrimidine-2,4-dione
CID 163065098
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 138455088

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate (CID 87408819) is [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](n2cc(C#N)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is BTZQEKPEHKJZBQ-BDNRQGISSA-N. The full InChI is InChI=1S/C11H13N3O8S/c1-23(19,20)22-8-6(4-15)21-10(7(8)16)14-3-5(2-12)9(17)13-11(14)18/h3,6-8,10,15-16H,4H2,1H3,(H,13,17,18)/t6-,7-,8+,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 347.31 g/mol, XLogP of -3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 87408819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).