[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C25H20ClFN4O5 — CID 59149389

IUPAC[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(F)C(n2cnc3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O5/c1-25(27)19(36-23(33)16-10-6-3-7-11-16)17(12-34-22(32)15-8-4-2-5-9-15)35-24(25)31-14-30-18-20(26)28-13-29-21(18)31/h2-11,13-14,17,19,24H,12H2,1H3/t17-,19-,24?,25-/m1/s1
InChIKeyKRBBLEXUPOMWBW-OLLVUZKISA-N
MW510.91 g/mol
LogP4.19
Rot. Bonds6

About [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 59149389) has the molecular formula C25H20ClFN4O5 and a molecular weight of 510.91 g/mol. Its IUPAC name is [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID59149389
Molecular FormulaC25H20ClFN4O5
Molecular Weight510.91 g/mol
Exact Mass510.11
IUPAC Name[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(F)C(n2cnc3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O5/c1-25(27)19(36-23(33)16-10-6-3-7-11-16)17(12-34-22(32)15-8-4-2-5-9-15)35-24(25)31-14-30-18-20(26)28-13-29-21(18)31/h2-11,13-14,17,19,24H,12H2,1H3/t17-,19-,24?,25-/m1/s1
InChIKeyKRBBLEXUPOMWBW-OLLVUZKISA-N
XLogP4.19
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
CID 169299280

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 59149389) is [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(F)C(n2cnc3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is KRBBLEXUPOMWBW-OLLVUZKISA-N. The full InChI is InChI=1S/C25H20ClFN4O5/c1-25(27)19(36-23(33)16-10-6-3-7-11-16)17(12-34-22(32)15-8-4-2-5-9-15)35-24(25)31-14-30-18-20(26)28-13-29-21(18)31/h2-11,13-14,17,19,24H,12H2,1H3/t17-,19-,24?,25-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 510.91 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59149389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).