[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C38H28FN5O8 — CID 70824799

IUPAC[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28FN5O8/c39-38-42-31(41-33(45)23-13-5-1-6-14-23)28-32(43-38)44(22-40-28)34-30(52-37(48)26-19-11-4-12-20-26)29(51-36(47)25-17-9-3-10-18-25)27(50-34)21-49-35(46)24-15-7-2-8-16-24/h1-20,22,27,29-30,34H,21H2,(H,41,42,43,45)/t27-,29-,30-,34-/m1/s1
InChIKeyRVDQAQAVGIEGRD-WIFIACMTSA-N
MW701.67 g/mol
LogP5.42
Rot. Bonds10

About [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 70824799) has the molecular formula C38H28FN5O8 and a molecular weight of 701.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID70824799
Molecular FormulaC38H28FN5O8
Molecular Weight701.67 g/mol
Exact Mass701.19
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28FN5O8/c39-38-42-31(41-33(45)23-13-5-1-6-14-23)28-32(43-38)44(22-40-28)34-30(52-37(48)26-19-11-4-12-20-26)29(51-36(47)25-17-9-3-10-18-25)27(50-34)21-49-35(46)24-15-7-2-8-16-24/h1-20,22,27,29-30,34H,21H2,(H,41,42,43,45)/t27-,29-,30-,34-/m1/s1
InChIKeyRVDQAQAVGIEGRD-WIFIACMTSA-N
XLogP5.42
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 70824799) is [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is O=C(Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is RVDQAQAVGIEGRD-WIFIACMTSA-N. The full InChI is InChI=1S/C38H28FN5O8/c39-38-42-31(41-33(45)23-13-5-1-6-14-23)28-32(43-38)44(22-40-28)34-30(52-37(48)26-19-11-4-12-20-26)29(51-36(47)25-17-9-3-10-18-25)27(50-34)21-49-35(46)24-15-7-2-8-16-24/h1-20,22,27,29-30,34H,21H2,(H,41,42,43,45)/t27-,29-,30-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 701.67 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70824799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).