(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H15F7N2O4 — CID 71732469

IUPAC(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H15F7N2O4/c19-16(20,17(21,22)18(23,24)25)11-6-9(8-4-2-1-3-5-8)26-15(27-11)14-13(30)12(29)10(7-28)31-14/h1-6,10,12-14,28-30H,7H2/t10-,12-,13-,14-/m1/s1
InChIKeyHXLPWOPCNRNXMD-FMKGYKFTSA-N
MW456.31 g/mol
LogP2.59
Rot. Bonds5

About (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71732469) has the molecular formula C18H15F7N2O4 and a molecular weight of 456.31 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71732469
Molecular FormulaC18H15F7N2O4
Molecular Weight456.31 g/mol
Exact Mass456.09
IUPAC Name(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H15F7N2O4/c19-16(20,17(21,22)18(23,24)25)11-6-9(8-4-2-1-3-5-8)26-15(27-11)14-13(30)12(29)10(7-28)31-14/h1-6,10,12-14,28-30H,7H2/t10-,12-,13-,14-/m1/s1
InChIKeyHXLPWOPCNRNXMD-FMKGYKFTSA-N
XLogP2.59
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.59
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

(2S,3R,4S,5R)-2-[4-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71732470
2-(beta-D-Ribofuranosyl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 71732378
(2S,3R,4S,5R)-2-[4-(2-ethylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71732380
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732465
(3R,4S,5R)-2-[4-[amino(phenyl)methyl]pyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67841030
(3R,4S,5R)-2-(5-amino-4-benzylpyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141809102
(3R,4S,5R)-2-(2-amino-4-phenyl-5H-pyrido[2,3-d]pyrimidin-8-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 142117864
(2R,3S,5S)-2-(hydroxymethyl)-5-(2-methyl-6-phenylpyrimidin-4-yl)oxolan-3-ol
CID 10565129
(2R,3S,5R)-2-(hydroxymethyl)-5-(2-methyl-6-phenylpyrimidin-4-yl)oxolan-3-ol
CID 15475587
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)oxolane-3,4-diol
CID 71732298
4-{Ethyl[(4-methyl-6-phenylpyrimidin-2-yl)methyl]amino}tetrahydrofuran-3-ol
CID 91843104
(3S,4R)-4-[ethyl-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]amino]oxolan-3-ol
CID 133546666

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71732469) is (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cc(C(F)(F)C(F)(F)C(F)(F)F)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HXLPWOPCNRNXMD-FMKGYKFTSA-N. The full InChI is InChI=1S/C18H15F7N2O4/c19-16(20,17(21,22)18(23,24)25)11-6-9(8-4-2-1-3-5-8)26-15(27-11)14-13(30)12(29)10(7-28)31-14/h1-6,10,12-14,28-30H,7H2/t10-,12-,13-,14-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 456.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenylpyrimidin-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71732469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).