(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol

C13H17FN2O6 — CID 164880890

IUPAC(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC1=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)C(O)N=C1OCC
InChIInChI=1S/C13H17FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,5,8-9,11-12,17-20H,4,6H2,2H3/t8-,9+,11-,12?,13-/m1/s1
InChIKeyVRWDXNBOTCIFPA-AOLYIPJWSA-N
MW316.29 g/mol
LogP-1.73
Rot. Bonds3

About (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164880890) has the molecular formula C13H17FN2O6 and a molecular weight of 316.29 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164880890
Molecular FormulaC13H17FN2O6
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC1=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)C(O)N=C1OCC
InChIInChI=1S/C13H17FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,5,8-9,11-12,17-20H,4,6H2,2H3/t8-,9+,11-,12?,13-/m1/s1
InChIKeyVRWDXNBOTCIFPA-AOLYIPJWSA-N
XLogP-1.73
TPSA114.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol (CID 164880890) is (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol is C#CC1=CN([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)C(O)N=C1OCC.
What is the InChIKey of (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VRWDXNBOTCIFPA-AOLYIPJWSA-N. The full InChI is InChI=1S/C13H17FN2O6/c1-3-7-5-16(12(20)15-10(7)21-4-2)11-8(18)9(19)13(14,6-17)22-11/h1,5,8-9,11-12,17-20H,4,6H2,2H3/t8-,9+,11-,12?,13-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 316.29 g/mol, XLogP of -1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(4-ethoxy-5-ethynyl-2-hydroxy-2H-pyrimidin-1-yl)-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164880890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).