1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C12H14N2O5 — CID 158614342

IUPAC1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-3-12(6-15)10(18)9(17)11(19-12)14-5-4-8(16)13-7(14)2/h1,4-5,9-11,15,17-18H,2,6H2,(H,13,16)/t9-,10+,11-,12-/m1/s1
InChIKeyXEYQNLWJUZBCQD-WRWGMCAJSA-N
MW266.25 g/mol
LogP-2.15
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 158614342) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID158614342
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-3-12(6-15)10(18)9(17)11(19-12)14-5-4-8(16)13-7(14)2/h1,4-5,9-11,15,17-18H,2,6H2,(H,13,16)/t9-,10+,11-,12-/m1/s1
InChIKeyXEYQNLWJUZBCQD-WRWGMCAJSA-N
XLogP-2.15
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 122488489
2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
CID 175625930
1-[(2R,3S,4S,5R)-3-(difluoromethyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159982683
1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 90251384
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157389
1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 126759327
1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propan-2-yloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 121430158
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 126759328
1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 121430146

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 158614342) is 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@]1(CO)O[C@@H](N2C=CC(=O)NC2=C)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is XEYQNLWJUZBCQD-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-12(6-15)10(18)9(17)11(19-12)14-5-4-8(16)13-7(14)2/h1,4-5,9-11,15,17-18H,2,6H2,(H,13,16)/t9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 266.25 g/mol, XLogP of -2.15, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 158614342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).