(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H16F2IN3O4 — CID 122522326

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)c(I)c2)O[C@H]1n1ccc2c(CF)ncnc21
InChIInChI=1S/C18H16F2IN3O4/c19-6-12-9-3-4-24(17(9)23-7-22-12)18-15(27)14(26)16(28-18)13(25)8-1-2-10(20)11(21)5-8/h1-5,7,13-16,18,25-27H,6H2/t13-,14+,15-,16-,18-/m1/s1
InChIKeyHYDWEDUBQXZBRZ-ORDFZIBCSA-N
MW503.24 g/mol
LogP2.00
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 122522326) has the molecular formula C18H16F2IN3O4 and a molecular weight of 503.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID122522326
Molecular FormulaC18H16F2IN3O4
Molecular Weight503.24 g/mol
Exact Mass503.02
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)c(I)c2)O[C@H]1n1ccc2c(CF)ncnc21
InChIInChI=1S/C18H16F2IN3O4/c19-6-12-9-3-4-24(17(9)23-7-22-12)18-15(27)14(26)16(28-18)13(25)8-1-2-10(20)11(21)5-8/h1-5,7,13-16,18,25-27H,6H2/t13-,14+,15-,16-,18-/m1/s1
InChIKeyHYDWEDUBQXZBRZ-ORDFZIBCSA-N
XLogP2.00
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.24
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-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-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 122522326) is (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)c(I)c2)O[C@H]1n1ccc2c(CF)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is HYDWEDUBQXZBRZ-ORDFZIBCSA-N. The full InChI is InChI=1S/C18H16F2IN3O4/c19-6-12-9-3-4-24(17(9)23-7-22-12)18-15(27)14(26)16(28-18)13(25)8-1-2-10(20)11(21)5-8/h1-5,7,13-16,18,25-27H,6H2/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 503.24 g/mol, XLogP of 2.00, 4 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-fluoro-3-iodophenyl)-hydroxymethyl]-5-[4-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 122522326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).