[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

C32H23ClFN3O7 — CID 11157824

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H23ClFN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2/t23-,25-,26-,29-/m1/s1
InChIKeyIEGBLRGYVTWIQK-CTDWIVFPSA-N
MW616.00 g/mol
LogP5.43
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11157824) has the molecular formula C32H23ClFN3O7 and a molecular weight of 616.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
PubChem CID11157824
Molecular FormulaC32H23ClFN3O7
Molecular Weight616.00 g/mol
Exact Mass615.12
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H23ClFN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2/t23-,25-,26-,29-/m1/s1
InChIKeyIEGBLRGYVTWIQK-CTDWIVFPSA-N
XLogP5.43
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (CID 11157824) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is IEGBLRGYVTWIQK-CTDWIVFPSA-N. The full InChI is InChI=1S/C32H23ClFN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2/t23-,25-,26-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 616.00 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11157824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).