[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate

C17H19N5O5 — CID 10667051

IUPAC[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@@H]1[C@@H](n1ccc(-n3cncn3)nc1=O)C[C@@H]2OC(C)=O
InChIInChI=1S/C17H19N5O5/c1-10(23)26-7-17-6-12(17)13(5-14(17)27-11(2)24)21-4-3-15(20-16(21)25)22-9-18-8-19-22/h3-4,8-9,12-14H,5-7H2,1-2H3/t12-,13+,14+,17+/m1/s1
InChIKeyWQFDJNCAMNRJLG-FHIRATQRSA-N
MW373.37 g/mol
LogP0.27
Rot. Bonds5

About [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate

[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate (PubChem CID 10667051) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
PubChem CID10667051
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate
SMILESCC(=O)OC[C@@]12C[C@@H]1[C@@H](n1ccc(-n3cncn3)nc1=O)C[C@@H]2OC(C)=O
InChIInChI=1S/C17H19N5O5/c1-10(23)26-7-17-6-12(17)13(5-14(17)27-11(2)24)21-4-3-15(20-16(21)25)22-9-18-8-19-22/h3-4,8-9,12-14H,5-7H2,1-2H3/t12-,13+,14+,17+/m1/s1
InChIKeyWQFDJNCAMNRJLG-FHIRATQRSA-N
XLogP0.27
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The IUPAC name of [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate (CID 10667051) is [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate.
What is the SMILES notation for [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The canonical SMILES for [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate is CC(=O)OC[C@@]12C[C@@H]1[C@@H](n1ccc(-n3cncn3)nc1=O)C[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate?
The InChIKey is WQFDJNCAMNRJLG-FHIRATQRSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-10(23)26-7-17-6-12(17)13(5-14(17)27-11(2)24)21-4-3-15(20-16(21)25)22-9-18-8-19-22/h3-4,8-9,12-14H,5-7H2,1-2H3/t12-,13+,14+,17+/m1/s1.
What are the key properties of [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate?
[(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate has a molecular weight of 373.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S)-2-acetyloxy-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-1-bicyclo[3.1.0]hexanyl]methyl acetate is sourced from PubChem (CID 10667051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).