5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

C17H17N3O7 — CID 71560306

IUPAC5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1cccnc1
InChIInChI=1S/C17H17N3O7/c21-8-11-12(22)13(23)14(24)16(27-11)20-7-10(15(25)19-17(20)26)4-3-9-2-1-5-18-6-9/h1-2,5-7,11-14,16,21-24H,8H2,(H,19,25,26)/t11-,12-,13+,14-,16-/m1/s1
InChIKeyWDVDYDPMGHUNDM-XYFZXANASA-N
MW375.34 g/mol
LogP-2.70
Rot. Bonds2

About 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (PubChem CID 71560306) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
PubChem CID71560306
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1cccnc1
InChIInChI=1S/C17H17N3O7/c21-8-11-12(22)13(23)14(24)16(27-11)20-7-10(15(25)19-17(20)26)4-3-9-2-1-5-18-6-9/h1-2,5-7,11-14,16,21-24H,8H2,(H,19,25,26)/t11-,12-,13+,14-,16-/m1/s1
InChIKeyWDVDYDPMGHUNDM-XYFZXANASA-N
XLogP-2.70
TPSA157.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione (CID 71560306) is 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1cccnc1.
What is the InChIKey of 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WDVDYDPMGHUNDM-XYFZXANASA-N. The full InChI is InChI=1S/C17H17N3O7/c21-8-11-12(22)13(23)14(24)16(27-11)20-7-10(15(25)19-17(20)26)4-3-9-2-1-5-18-6-9/h1-2,5-7,11-14,16,21-24H,8H2,(H,19,25,26)/t11-,12-,13+,14-,16-/m1/s1.
What are the key properties of 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione?
5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 375.34 g/mol, XLogP of -2.70, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-3-ylethynyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71560306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).