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

C33H25ClFN3O7 — CID 59645180

IUPAC[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)C(n2cc(F)c3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H25ClFN3O7/c1-33(45-31(41)22-15-9-4-10-16-22)26(44-30(40)21-13-7-3-8-14-21)24(18-42-29(39)20-11-5-2-6-12-20)43-32(33)38-17-23(35)25-27(34)36-19-37-28(25)38/h2-17,19,24,26,32H,18H2,1H3/t24-,26-,32?,33-/m1/s1
InChIKeyYWMFVCYQAYFUME-BMISYPEQSA-N
MW630.03 g/mol
LogP5.82
Rot. Bonds8

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

[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 59645180) has the molecular formula C33H25ClFN3O7 and a molecular weight of 630.03 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate
PubChem CID59645180
Molecular FormulaC33H25ClFN3O7
Molecular Weight630.03 g/mol
Exact Mass629.14
IUPAC Name[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)C(n2cc(F)c3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H25ClFN3O7/c1-33(45-31(41)22-15-9-4-10-16-22)26(44-30(40)21-13-7-3-8-14-21)24(18-42-29(39)20-11-5-2-6-12-20)43-32(33)38-17-23(35)25-27(34)36-19-37-28(25)38/h2-17,19,24,26,32H,18H2,1H3/t24-,26-,32?,33-/m1/s1
InChIKeyYWMFVCYQAYFUME-BMISYPEQSA-N
XLogP5.82
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.03
LogP ≤ 55.82
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)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 59645180) is [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(OC(=O)c2ccccc2)C(n2cc(F)c3c(Cl)ncnc32)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is YWMFVCYQAYFUME-BMISYPEQSA-N. The full InChI is InChI=1S/C33H25ClFN3O7/c1-33(45-31(41)22-15-9-4-10-16-22)26(44-30(40)21-13-7-3-8-14-21)24(18-42-29(39)20-11-5-2-6-12-20)43-32(33)38-17-23(35)25-27(34)36-19-37-28(25)38/h2-17,19,24,26,32H,18H2,1H3/t24-,26-,32?,33-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 630.03 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59645180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).