(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

C17H15ClFN3O4 — CID 122482849

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(F)c2)O[C@H]1n1ccc2cncnc21
InChIInChI=1S/C17H15ClFN3O4/c18-10-2-1-8(5-11(10)19)12(23)15-13(24)14(25)17(26-15)22-4-3-9-6-20-7-21-16(9)22/h1-7,12-15,17,23-25H/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLFYVJIUIJXGCFE-JRBZFYFNSA-N
MW379.78 g/mol
LogP1.58
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (PubChem CID 122482849) has the molecular formula C17H15ClFN3O4 and a molecular weight of 379.78 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
PubChem CID122482849
Molecular FormulaC17H15ClFN3O4
Molecular Weight379.78 g/mol
Exact Mass379.07
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(F)c2)O[C@H]1n1ccc2cncnc21
InChIInChI=1S/C17H15ClFN3O4/c18-10-2-1-8(5-11(10)19)12(23)15-13(24)14(25)17(26-15)22-4-3-9-6-20-7-21-16(9)22/h1-7,12-15,17,23-25H/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLFYVJIUIJXGCFE-JRBZFYFNSA-N
XLogP1.58
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (CID 122482849) is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(F)c2)O[C@H]1n1ccc2cncnc21.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The InChIKey is LFYVJIUIJXGCFE-JRBZFYFNSA-N. The full InChI is InChI=1S/C17H15ClFN3O4/c18-10-2-1-8(5-11(10)19)12(23)15-13(24)14(25)17(26-15)22-4-3-9-6-20-7-21-16(9)22/h1-7,12-15,17,23-25H/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol has a molecular weight of 379.78 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is sourced from PubChem (CID 122482849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).