5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H12N2O4 — CID 14326902

IUPAC5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cnc(=O)n(C2CC(O)C(CO)O2)c1
InChIInChI=1S/C11H12N2O4/c1-2-7-4-12-11(16)13(5-7)10-3-8(15)9(6-14)17-10/h1,4-5,8-10,14-15H,3,6H2
InChIKeyVXALRNVDFHPLAC-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.13
Rot. Bonds2

About 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 14326902) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID14326902
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cnc(=O)n(C2CC(O)C(CO)O2)c1
InChIInChI=1S/C11H12N2O4/c1-2-7-4-12-11(16)13(5-7)10-3-8(15)9(6-14)17-10/h1,4-5,8-10,14-15H,3,6H2
InChIKeyVXALRNVDFHPLAC-UHFFFAOYSA-N
XLogP-1.13
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
5-ethynyl-4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87409510
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
CID 22209740
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
CID 10540173

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 14326902) is 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#Cc1cnc(=O)n(C2CC(O)C(CO)O2)c1.
What is the InChIKey of 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VXALRNVDFHPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-7-4-12-11(16)13(5-7)10-3-8(15)9(6-14)17-10/h1,4-5,8-10,14-15H,3,6H2.
What are the key properties of 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 236.23 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 14326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).