(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

C13H16FN3O4 — CID 57398222

IUPAC(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H16FN3O4/c1-13(14)9(19)8(5-18)21-12(13)17-4-3-7-10(17)15-6-16-11(7)20-2/h3-4,6,8-9,12,18-19H,5H2,1-2H3/t8-,9-,12-,13-/m1/s1
InChIKeyQVHHIQCIWFYIEY-NRMKKVEVSA-N
MW297.29 g/mol
LogP0.42
Rot. Bonds3

About (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (PubChem CID 57398222) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
PubChem CID57398222
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C13H16FN3O4/c1-13(14)9(19)8(5-18)21-12(13)17-4-3-7-10(17)15-6-16-11(7)20-2/h3-4,6,8-9,12,18-19H,5H2,1-2H3/t8-,9-,12-,13-/m1/s1
InChIKeyQVHHIQCIWFYIEY-NRMKKVEVSA-N
XLogP0.42
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (CID 57398222) is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is COc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The InChIKey is QVHHIQCIWFYIEY-NRMKKVEVSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-13(14)9(19)8(5-18)21-12(13)17-4-3-7-10(17)15-6-16-11(7)20-2/h3-4,6,8-9,12,18-19H,5H2,1-2H3/t8-,9-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol has a molecular weight of 297.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is sourced from PubChem (CID 57398222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).