(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol

C11H12FN3O3 — CID 90689612

IUPAC(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN3O3/c12-8-9(17)7(4-16)18-11(8)15-2-1-6-3-13-5-14-10(6)15/h1-3,5,7-9,11,16-17H,4H2/t7-,8+,9-,11-/m1/s1
InChIKeyIIKUKSPEAUIKGB-PKIKSRDPSA-N
MW253.23 g/mol
LogP0.02
Rot. Bonds2

About (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol

(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol (PubChem CID 90689612) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
PubChem CID90689612
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN3O3/c12-8-9(17)7(4-16)18-11(8)15-2-1-6-3-13-5-14-10(6)15/h1-3,5,7-9,11,16-17H,4H2/t7-,8+,9-,11-/m1/s1
InChIKeyIIKUKSPEAUIKGB-PKIKSRDPSA-N
XLogP0.02
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 142650218
(2R,3S,4S)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 70508300
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,4S,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-b]pyridin-1-yloxolane-3,4-diol
CID 162472621
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
CID 176801475
CID 176801475
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol
CID 67142927
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol (CID 90689612) is (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol is OC[C@H]1O[C@@H](n2ccc3cncnc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol?
The InChIKey is IIKUKSPEAUIKGB-PKIKSRDPSA-N. The full InChI is InChI=1S/C11H12FN3O3/c12-8-9(17)7(4-16)18-11(8)15-2-1-6-3-13-5-14-10(6)15/h1-3,5,7-9,11,16-17H,4H2/t7-,8+,9-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol?
(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol has a molecular weight of 253.23 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-ol is sourced from PubChem (CID 90689612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).