[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C20H15Cl2F3N4O6 — CID 171471712

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N4O6/c1-9(30)34-13-16(29-15-11(7-26-29)14(21)27-18(22)28-15)35-12(19(13,32)20(23,24)25)8-33-17(31)10-5-3-2-4-6-10/h2-7,12-13,16,32H,8H2,1H3/t12-,13+,16-,19-/m1/s1
InChIKeyIJEKXGLVNQDCIU-UESRRSCYSA-N
MW535.26 g/mol
LogP3.11
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 171471712) has the molecular formula C20H15Cl2F3N4O6 and a molecular weight of 535.26 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID171471712
Molecular FormulaC20H15Cl2F3N4O6
Molecular Weight535.26 g/mol
Exact Mass534.03
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N4O6/c1-9(30)34-13-16(29-15-11(7-26-29)14(21)27-18(22)28-15)35-12(19(13,32)20(23,24)25)8-33-17(31)10-5-3-2-4-6-10/h2-7,12-13,16,32H,8H2,1H3/t12-,13+,16-,19-/m1/s1
InChIKeyIJEKXGLVNQDCIU-UESRRSCYSA-N
XLogP3.11
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 171471712) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@]1(O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is IJEKXGLVNQDCIU-UESRRSCYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O6/c1-9(30)34-13-16(29-15-11(7-26-29)14(21)27-18(22)28-15)35-12(19(13,32)20(23,24)25)8-33-17(31)10-5-3-2-4-6-10/h2-7,12-13,16,32H,8H2,1H3/t12-,13+,16-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 535.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 171471712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).