[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate

C45H32FN5O9 — CID 11984339

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc(F)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H32FN5O9/c46-45-48-37-34(38(49-45)51(39(52)28-16-6-1-7-17-28)40(53)29-18-8-2-9-19-29)47-27-50(37)41-36(60-44(56)32-24-14-5-15-25-32)35(59-43(55)31-22-12-4-13-23-31)33(58-41)26-57-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36-,41-/m1/s1
InChIKeyVUFNAMSWEZVCDF-WCMBYXODSA-N
MW805.78 g/mol
LogP6.66
Rot. Bonds11

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 11984339) has the molecular formula C45H32FN5O9 and a molecular weight of 805.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate
PubChem CID11984339
Molecular FormulaC45H32FN5O9
Molecular Weight805.78 g/mol
Exact Mass805.22
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc(F)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H32FN5O9/c46-45-48-37-34(38(49-45)51(39(52)28-16-6-1-7-17-28)40(53)29-18-8-2-9-19-29)47-27-50(37)41-36(60-44(56)32-24-14-5-15-25-32)35(59-43(55)31-22-12-4-13-23-31)33(58-41)26-57-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36-,41-/m1/s1
InChIKeyVUFNAMSWEZVCDF-WCMBYXODSA-N
XLogP6.66
TPSA169.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.78
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate (CID 11984339) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc(F)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is VUFNAMSWEZVCDF-WCMBYXODSA-N. The full InChI is InChI=1S/C45H32FN5O9/c46-45-48-37-34(38(49-45)51(39(52)28-16-6-1-7-17-28)40(53)29-18-8-2-9-19-29)47-27-50(37)41-36(60-44(56)32-24-14-5-15-25-32)35(59-43(55)31-22-12-4-13-23-31)33(58-41)26-57-42(54)30-20-10-3-11-21-30/h1-25,27,33,35-36,41H,26H2/t33-,35-,36-,41-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 805.78 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11984339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).