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

C18H16F3N3O4 — CID 122482823

IUPAC(2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)cc2)O[C@H]1n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C18H16F3N3O4/c19-9-3-1-8(2-4-9)12(25)15-13(26)14(27)18(28-15)24-6-5-10-11(16(20)21)22-7-23-17(10)24/h1-7,12-16,18,25-27H/t12-,13+,14-,15-,18-/m1/s1
InChIKeySYMOBSPBIFPEHS-KQVLKZGSSA-N
MW395.34 g/mol
LogP1.86
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122482823) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122482823
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name(2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)cc2)O[C@H]1n1ccc2c(C(F)F)ncnc21
InChIInChI=1S/C18H16F3N3O4/c19-9-3-1-8(2-4-9)12(25)15-13(26)14(27)18(28-15)24-6-5-10-11(16(20)21)22-7-23-17(10)24/h1-7,12-16,18,25-27H/t12-,13+,14-,15-,18-/m1/s1
InChIKeySYMOBSPBIFPEHS-KQVLKZGSSA-N
XLogP1.86
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122482823) is (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(F)cc2)O[C@H]1n1ccc2c(C(F)F)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is SYMOBSPBIFPEHS-KQVLKZGSSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c19-9-3-1-8(2-4-9)12(25)15-13(26)14(27)18(28-15)24-6-5-10-11(16(20)21)22-7-23-17(10)24/h1-7,12-16,18,25-27H/t12-,13+,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 395.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).