1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione

C12H14N2O5S — CID 67921540

IUPAC1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn([C@@]2(O)[C@H](O)CS[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O5S/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9+,12-/m1/s1
InChIKeyLUGDDOYMTBRTEJ-VDDIYKPWSA-N
MW298.32 g/mol
LogP-1.98
Rot. Bonds2

About 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione

1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione (PubChem CID 67921540) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
PubChem CID67921540
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn([C@@]2(O)[C@H](O)CS[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O5S/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9+,12-/m1/s1
InChIKeyLUGDDOYMTBRTEJ-VDDIYKPWSA-N
XLogP-1.98
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 67860221
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163825208
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
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde
CID 3011933
5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 164872342
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172357
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
1-ethyl-5-(3-hydroxyprop-1-ynyl)pyrimidine-2,4-dione
CID 169267134
[(2R,3S,4S)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 67872916
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione (CID 67921540) is 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione is CC#Cc1cn([C@@]2(O)[C@H](O)CS[C@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The InChIKey is LUGDDOYMTBRTEJ-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9+,12-/m1/s1.
What are the key properties of 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione has a molecular weight of 298.32 g/mol, XLogP of -1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 67921540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).