5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one

C12H18N2O5S — CID 143870358

IUPAC5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCOC[C@H]1O[C@@H](c2cn(C)c(=S)[nH]c2=O)C(O)C1OC
InChIInChI=1S/C12H18N2O5S/c1-14-4-6(11(16)13-12(14)20)9-8(15)10(18-3)7(19-9)5-17-2/h4,7-10,15H,5H2,1-3H3,(H,13,16,20)/t7-,8?,9+,10?/m1/s1
InChIKeyYBOYVAOQEKELCV-RJQCTPFPSA-N
MW302.35 g/mol
LogP-0.09
Rot. Bonds4

About 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 143870358) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID143870358
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCOC[C@H]1O[C@@H](c2cn(C)c(=S)[nH]c2=O)C(O)C1OC
InChIInChI=1S/C12H18N2O5S/c1-14-4-6(11(16)13-12(14)20)9-8(15)10(18-3)7(19-9)5-17-2/h4,7-10,15H,5H2,1-3H3,(H,13,16,20)/t7-,8?,9+,10?/m1/s1
InChIKeyYBOYVAOQEKELCV-RJQCTPFPSA-N
XLogP-0.09
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 88940610
5-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123204171
[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphite
CID 138665416
5-[(2S,3R,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-4-methylidenepyrimidin-2-one
CID 58288017
5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 144823454
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
trisodium;[[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 165412629
(2R,3S,4S,5R,6S)-5-methoxy-6-(methoxymethyl)oxane-2,3,4-triol
CID 125028190
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 143870358) is 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is COC[C@H]1O[C@@H](c2cn(C)c(=S)[nH]c2=O)C(O)C1OC.
What is the InChIKey of 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YBOYVAOQEKELCV-RJQCTPFPSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-14-4-6(11(16)13-12(14)20)9-8(15)10(18-3)7(19-9)5-17-2/h4,7-10,15H,5H2,1-3H3,(H,13,16,20)/t7-,8?,9+,10?/m1/s1.
What are the key properties of 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 302.35 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,5R)-3-hydroxy-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 143870358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).