[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate

C36H28ClFN4O4 — CID 10841755

IUPAC[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28ClFN4O4/c37-32-30-33(40-22-39-32)42(23-41-30)34-29(38)31(46-35(43)24-13-5-1-6-14-24)28(45-34)21-44-36(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22-23,28-29,31,34H,21H2/t28-,29+,31-,34-/m1/s1
InChIKeyWSYWMYKEXIZQFZ-QPBRMJRSSA-N
MW635.10 g/mol
LogP6.95
Rot. Bonds9

About [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate

[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate (PubChem CID 10841755) has the molecular formula C36H28ClFN4O4 and a molecular weight of 635.10 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
PubChem CID10841755
Molecular FormulaC36H28ClFN4O4
Molecular Weight635.10 g/mol
Exact Mass634.18
IUPAC Name[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28ClFN4O4/c37-32-30-33(40-22-39-32)42(23-41-30)34-29(38)31(46-35(43)24-13-5-1-6-14-24)28(45-34)21-44-36(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22-23,28-29,31,34H,21H2/t28-,29+,31-,34-/m1/s1
InChIKeyWSYWMYKEXIZQFZ-QPBRMJRSSA-N
XLogP6.95
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate (CID 10841755) is [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate is O=C(O[C@H]1[C@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is WSYWMYKEXIZQFZ-QPBRMJRSSA-N. The full InChI is InChI=1S/C36H28ClFN4O4/c37-32-30-33(40-22-39-32)42(23-41-30)34-29(38)31(46-35(43)24-13-5-1-6-14-24)28(45-34)21-44-36(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,22-23,28-29,31,34H,21H2/t28-,29+,31-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 635.10 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 10841755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).