benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C25H21Cl2FN4O5 — CID 175083432

IUPACbenzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.O=C(O)c1ccccc1
InChIInChI=1S/C18H15Cl2FN4O3.C7H6O2/c1-18(21)7-11(8-27-15(26)10-5-3-2-4-6-10)28-16(18)25-9-22-12-13(19)23-17(20)24-14(12)25;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8H2,1H3;1-5H,(H,8,9)/t11-,16-,18-;/m1./s1
InChIKeyPTSRBRNZLPNBPK-FVXAUFJTSA-N
MW547.37 g/mol
LogP5.39
Rot. Bonds5

About benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 175083432) has the molecular formula C25H21Cl2FN4O5 and a molecular weight of 547.37 g/mol. Its IUPAC name is benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Namebenzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID175083432
Molecular FormulaC25H21Cl2FN4O5
Molecular Weight547.37 g/mol
Exact Mass546.09
IUPAC Namebenzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.O=C(O)c1ccccc1
InChIInChI=1S/C18H15Cl2FN4O3.C7H6O2/c1-18(21)7-11(8-27-15(26)10-5-3-2-4-6-10)28-16(18)25-9-22-12-13(19)23-17(20)24-14(12)25;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8H2,1H3;1-5H,(H,8,9)/t11-,16-,18-;/m1./s1
InChIKeyPTSRBRNZLPNBPK-FVXAUFJTSA-N
XLogP5.39
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid
CID 151533822
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389

Frequently Asked Questions

What is the IUPAC name of benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 175083432) is benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is PTSRBRNZLPNBPK-FVXAUFJTSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O3.C7H6O2/c1-18(21)7-11(8-27-15(26)10-5-3-2-4-6-10)28-16(18)25-9-22-12-13(19)23-17(20)24-14(12)25;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8H2,1H3;1-5H,(H,8,9)/t11-,16-,18-;/m1./s1.
What are the key properties of benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 547.37 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 175083432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).