[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C14H17N5O4 — CID 164882200

IUPAC[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@](C)(n2ccc(-n3cncn3)nc2=O)O1
InChIInChI=1S/C14H17N5O4/c1-10(20)22-7-11-3-5-14(2,23-11)18-6-4-12(17-13(18)21)19-9-15-8-16-19/h4,6,8-9,11H,3,5,7H2,1-2H3/t11-,14+/m0/s1
InChIKeyJOTDYAYQJQJEKE-SMDDNHRTSA-N
MW319.32 g/mol
LogP0.24
Rot. Bonds4

About [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 164882200) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID164882200
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@](C)(n2ccc(-n3cncn3)nc2=O)O1
InChIInChI=1S/C14H17N5O4/c1-10(20)22-7-11-3-5-14(2,23-11)18-6-4-12(17-13(18)21)19-9-15-8-16-19/h4,6,8-9,11H,3,5,7H2,1-2H3/t11-,14+/m0/s1
InChIKeyJOTDYAYQJQJEKE-SMDDNHRTSA-N
XLogP0.24
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 164882200) is [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@](C)(n2ccc(-n3cncn3)nc2=O)O1.
What is the InChIKey of [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is JOTDYAYQJQJEKE-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-10(20)22-7-11-3-5-14(2,23-11)18-6-4-12(17-13(18)21)19-9-15-8-16-19/h4,6,8-9,11H,3,5,7H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 319.32 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 164882200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).