[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate

C20H18ClF3N4O3 — CID 87159520

IUPAC[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1[C@H](C)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O3/c1-10-14(11(2)20(22,23)24)30-18(15(10)31-19(29)12-6-4-3-5-7-12)28-9-27-13-16(21)25-8-26-17(13)28/h3-11,14-15,18H,1-2H3/t10-,11+,14+,15-,18-/m1/s1
InChIKeyXCJAOAHUJYVCNZ-WBKVSCANSA-N
MW454.84 g/mol
LogP4.44
Rot. Bonds4

About [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate

[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate (PubChem CID 87159520) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate
PubChem CID87159520
Molecular FormulaC20H18ClF3N4O3
Molecular Weight454.84 g/mol
Exact Mass454.10
IUPAC Name[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1[C@H](C)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O3/c1-10-14(11(2)20(22,23)24)30-18(15(10)31-19(29)12-6-4-3-5-7-12)28-9-27-13-16(21)25-8-26-17(13)28/h3-11,14-15,18H,1-2H3/t10-,11+,14+,15-,18-/m1/s1
InChIKeyXCJAOAHUJYVCNZ-WBKVSCANSA-N
XLogP4.44
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate (CID 87159520) is [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate is C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1[C@H](C)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate?
The InChIKey is XCJAOAHUJYVCNZ-WBKVSCANSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3/c1-10-14(11(2)20(22,23)24)30-18(15(10)31-19(29)12-6-4-3-5-7-12)28-9-27-13-16(21)25-8-26-17(13)28/h3-11,14-15,18H,1-2H3/t10-,11+,14+,15-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate has a molecular weight of 454.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 87159520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).