1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione

C17H17N3O6 — CID 11610167

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#Cc2ccccn2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O6/c1-25-14-13(22)12(9-21)26-16(14)20-8-10(15(23)19-17(20)24)5-6-11-4-2-3-7-18-11/h2-4,7-8,12-14,16,21-22H,9H2,1H3,(H,19,23,24)/t12-,13-,14-,16-/m1/s1
InChIKeyUVHDOXYIGLMSNJ-IXYNUQLISA-N
MW359.34 g/mol
LogP-1.40
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione (PubChem CID 11610167) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione
PubChem CID11610167
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#Cc2ccccn2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O6/c1-25-14-13(22)12(9-21)26-16(14)20-8-10(15(23)19-17(20)24)5-6-11-4-2-3-7-18-11/h2-4,7-8,12-14,16,21-22H,9H2,1H3,(H,19,23,24)/t12-,13-,14-,16-/m1/s1
InChIKeyUVHDOXYIGLMSNJ-IXYNUQLISA-N
XLogP-1.40
TPSA126.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-1.40
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 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione (CID 11610167) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#Cc2ccccn2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione?
The InChIKey is UVHDOXYIGLMSNJ-IXYNUQLISA-N. The full InChI is InChI=1S/C17H17N3O6/c1-25-14-13(22)12(9-21)26-16(14)20-8-10(15(23)19-17(20)24)5-6-11-4-2-3-7-18-11/h2-4,7-8,12-14,16,21-22H,9H2,1H3,(H,19,23,24)/t12-,13-,14-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione has a molecular weight of 359.34 g/mol, XLogP of -1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11610167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).