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

C38H28FN3O7 — CID 44627044

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28FN3O7/c39-28-21-42(34-30(28)31(40-23-41-34)24-13-5-1-6-14-24)35-33(49-38(45)27-19-11-4-12-20-27)32(48-37(44)26-17-9-3-10-18-26)29(47-35)22-46-36(43)25-15-7-2-8-16-25/h1-21,23,29,32-33,35H,22H2/t29-,32-,33-,35-/m1/s1
InChIKeyKAGJHDVAEUTLCI-RWGWTQFJSA-N
MW657.65 g/mol
LogP6.44
Rot. Bonds9

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (PubChem CID 44627044) has the molecular formula C38H28FN3O7 and a molecular weight of 657.65 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
PubChem CID44627044
Molecular FormulaC38H28FN3O7
Molecular Weight657.65 g/mol
Exact Mass657.19
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H28FN3O7/c39-28-21-42(34-30(28)31(40-23-41-34)24-13-5-1-6-14-24)35-33(49-38(45)27-19-11-4-12-20-27)32(48-37(44)26-17-9-3-10-18-26)29(47-35)22-46-36(43)25-15-7-2-8-16-25/h1-21,23,29,32-33,35H,22H2/t29-,32-,33-,35-/m1/s1
InChIKeyKAGJHDVAEUTLCI-RWGWTQFJSA-N
XLogP6.44
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 56.44
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-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

CID 3291948
CID 3291948
CID 57392789
CID 57392789
CID 49864889
CID 49864889
CID 49865029
CID 49865029
CID 5278274
CID 5278274
CID 5278275
CID 5278275
CID 5278283
CID 5278283
CID 10480934
CID 10480934
CID 10841755
CID 10841755
CID 11157824
CID 11157824
CID 54254411
CID 54254411
CID 11479468
CID 11479468

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (CID 44627044) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[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-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)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-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is KAGJHDVAEUTLCI-RWGWTQFJSA-N. The full InChI is InChI=1S/C38H28FN3O7/c39-28-21-42(34-30(28)31(40-23-41-34)24-13-5-1-6-14-24)35-33(49-38(45)27-19-11-4-12-20-27)32(48-37(44)26-17-9-3-10-18-26)29(47-35)22-46-36(43)25-15-7-2-8-16-25/h1-21,23,29,32-33,35H,22H2/t29-,32-,33-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 657.65 g/mol, XLogP of 6.44, 9 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-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 44627044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).