(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol

C11H11F5N2O4 — CID 71732375

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nccc(C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11F5N2O4/c12-10(13,11(14,15)16)5-1-2-17-9(18-5)8-7(21)6(20)4(3-19)22-8/h1-2,4,6-8,19-21H,3H2/t4-,6-,7-,8-/m1/s1
InChIKeyQYYQVXFAPTZQST-XVFCMESISA-N
MW330.21 g/mol
LogP0.28
Rot. Bonds3

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol (PubChem CID 71732375) has the molecular formula C11H11F5N2O4 and a molecular weight of 330.21 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol
PubChem CID71732375
Molecular FormulaC11H11F5N2O4
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nccc(C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11F5N2O4/c12-10(13,11(14,15)16)5-1-2-17-9(18-5)8-7(21)6(20)4(3-19)22-8/h1-2,4,6-8,19-21H,3H2/t4-,6-,7-,8-/m1/s1
InChIKeyQYYQVXFAPTZQST-XVFCMESISA-N
XLogP0.28
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732378
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-iodo-4-pyridinyl)oxolane-3,4-diol
CID 90764255
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]oxane-3,4,5-triol
CID 122492098
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-iodo-3-pyridinyl)oxolane-3,4-diol
CID 91505027
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2-carboxamide
CID 91120633
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10609441
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(1,2-thiazol-5-yl)oxolane-3,4-diol
CID 156788784
2,4-bis(1,1,2,2,2-pentafluoroethyl)pyrimidine
CID 91802215
(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261040
2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-4-carboxamide
CID 14844021

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol (CID 71732375) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](c2nccc(C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol?
The InChIKey is QYYQVXFAPTZQST-XVFCMESISA-N. The full InChI is InChI=1S/C11H11F5N2O4/c12-10(13,11(14,15)16)5-1-2-17-9(18-5)8-7(21)6(20)4(3-19)22-8/h1-2,4,6-8,19-21H,3H2/t4-,6-,7-,8-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol has a molecular weight of 330.21 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]oxolane-3,4-diol is sourced from PubChem (CID 71732375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).