1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C10H14N2O5S — CID 167690170

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC[C@]1(CO)O[C@@H](n2ccc(=S)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C10H14N2O5S/c1-10(4-13)7(15)6(14)8(17-10)12-3-2-5(18)11-9(12)16/h2-3,6-8,13-15H,4H2,1H3,(H,11,16,18)/t6-,7?,8+,10+/m0/s1
InChIKeyNJQPHXQYJQTTBF-JIDVSUIFSA-N
MW274.30 g/mol
LogP-1.09
Rot. Bonds2

About 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 167690170) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID167690170
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC[C@]1(CO)O[C@@H](n2ccc(=S)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C10H14N2O5S/c1-10(4-13)7(15)6(14)8(17-10)12-3-2-5(18)11-9(12)16/h2-3,6-8,13-15H,4H2,1H3,(H,11,16,18)/t6-,7?,8+,10+/m0/s1
InChIKeyNJQPHXQYJQTTBF-JIDVSUIFSA-N
XLogP-1.09
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123410725
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18651937
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 158161311
1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 167690170) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is C[C@]1(CO)O[C@@H](n2ccc(=S)[nH]c2=O)[C@@H](O)C1O.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is NJQPHXQYJQTTBF-JIDVSUIFSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-10(4-13)7(15)6(14)8(17-10)12-3-2-5(18)11-9(12)16/h2-3,6-8,13-15H,4H2,1H3,(H,11,16,18)/t6-,7?,8+,10+/m0/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 274.30 g/mol, XLogP of -1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 167690170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).