[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate

C41H31ClFN3O9 — CID 58940183

IUPAC[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H31ClFN3O9/c42-35-29-21-22-46(36(29)45-24-44-35)37-31(43)33(54-40(49)27-17-9-3-10-18-27)34(55-41(50)28-19-11-4-12-20-28)32(53-39(48)26-15-7-2-8-16-26)30(52-37)23-51-38(47)25-13-5-1-6-14-25/h1-22,24,30-34,37H,23H2/t30-,31+,32-,33+,34-,37-/m1/s1
InChIKeyDGWHQQOTIAVEDP-BWPQWYRGSA-N
MW764.16 g/mol
LogP6.85
Rot. Bonds10

About [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate (PubChem CID 58940183) has the molecular formula C41H31ClFN3O9 and a molecular weight of 764.16 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate
PubChem CID58940183
Molecular FormulaC41H31ClFN3O9
Molecular Weight764.16 g/mol
Exact Mass763.17
IUPAC Name[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H31ClFN3O9/c42-35-29-21-22-46(36(29)45-24-44-35)37-31(43)33(54-40(49)27-17-9-3-10-18-27)34(55-41(50)28-19-11-4-12-20-28)32(53-39(48)26-15-7-2-8-16-26)30(52-37)23-51-38(47)25-13-5-1-6-14-25/h1-22,24,30-34,37H,23H2/t30-,31+,32-,33+,34-,37-/m1/s1
InChIKeyDGWHQQOTIAVEDP-BWPQWYRGSA-N
XLogP6.85
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.16
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate (CID 58940183) is [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate?
The InChIKey is DGWHQQOTIAVEDP-BWPQWYRGSA-N. The full InChI is InChI=1S/C41H31ClFN3O9/c42-35-29-21-22-46(36(29)45-24-44-35)37-31(43)33(54-40(49)27-17-9-3-10-18-27)34(55-41(50)28-19-11-4-12-20-28)32(53-39(48)26-15-7-2-8-16-26)30(52-37)23-51-38(47)25-13-5-1-6-14-25/h1-22,24,30-34,37H,23H2/t30-,31+,32-,33+,34-,37-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate?
[(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate has a molecular weight of 764.16 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S,7R)-3,4,5-tribenzoyloxy-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluorooxepan-2-yl]methyl benzoate is sourced from PubChem (CID 58940183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).