4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one

C16H16N4O4 — CID 46915233

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1
InChIInChI=1S/C16H16N4O4/c17-15-10(4-5-11-3-1-2-6-18-11)8-20(16(23)19-15)14-7-12(22)13(9-21)24-14/h1-3,6,8,12-14,21-22H,7,9H2,(H2,17,19,23)/t12-,13+,14+/m0/s1
InChIKeyKPHPURKNAIXWLZ-BFHYXJOUSA-N
MW328.33 g/mol
LogP-0.74
Rot. Bonds2

About 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one (PubChem CID 46915233) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one
PubChem CID46915233
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1
InChIInChI=1S/C16H16N4O4/c17-15-10(4-5-11-3-1-2-6-18-11)8-20(16(23)19-15)14-7-12(22)13(9-21)24-14/h1-3,6,8,12-14,21-22H,7,9H2,(H2,17,19,23)/t12-,13+,14+/m0/s1
InChIKeyKPHPURKNAIXWLZ-BFHYXJOUSA-N
XLogP-0.74
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one (CID 46915233) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one is Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one?
The InChIKey is KPHPURKNAIXWLZ-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H16N4O4/c17-15-10(4-5-11-3-1-2-6-18-11)8-20(16(23)19-15)14-7-12(22)13(9-21)24-14/h1-3,6,8,12-14,21-22H,7,9H2,(H2,17,19,23)/t12-,13+,14+/m0/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one has a molecular weight of 328.33 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidin-2-one is sourced from PubChem (CID 46915233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).