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

C24H19ClFN5O5 — CID 89433151

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C24H19ClFN5O5/c1-24(26)16(34-19(32)13-8-4-2-5-9-13)21(35-20(33)14-10-6-3-7-11-14)36-22(24)31-12-28-15-17(25)29-23(27)30-18(15)31/h2-12,16,21-22H,1H3,(H2,27,29,30)/t16-,21+,22-,24-/m1/s1
InChIKeyANLWEQGTDYNXOT-KDAKSJCZSA-N
MW511.90 g/mol
LogP3.73
Rot. Bonds5

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

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate (PubChem CID 89433151) has the molecular formula C24H19ClFN5O5 and a molecular weight of 511.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate
PubChem CID89433151
Molecular FormulaC24H19ClFN5O5
Molecular Weight511.90 g/mol
Exact Mass511.11
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C24H19ClFN5O5/c1-24(26)16(34-19(32)13-8-4-2-5-9-13)21(35-20(33)14-10-6-3-7-11-14)36-22(24)31-12-28-15-17(25)29-23(27)30-18(15)31/h2-12,16,21-22H,1H3,(H2,27,29,30)/t16-,21+,22-,24-/m1/s1
InChIKeyANLWEQGTDYNXOT-KDAKSJCZSA-N
XLogP3.73
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate (CID 89433151) is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate?
The InChIKey is ANLWEQGTDYNXOT-KDAKSJCZSA-N. The full InChI is InChI=1S/C24H19ClFN5O5/c1-24(26)16(34-19(32)13-8-4-2-5-9-13)21(35-20(33)14-10-6-3-7-11-14)36-22(24)31-12-28-15-17(25)29-23(27)30-18(15)31/h2-12,16,21-22H,1H3,(H2,27,29,30)/t16-,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate has a molecular weight of 511.90 g/mol, XLogP of 3.73, 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)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 89433151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).