(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol

C13H16FN5O5 — CID 177083788

IUPAC(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ncc(-c2cn([C@@H]3O[C@](F)(CO)[C@H](O)C3O)cn2)c(N)n1
InChIInChI=1S/C13H16FN5O5/c1-23-12-16-2-6(10(15)18-12)7-3-19(5-17-7)11-8(21)9(22)13(14,4-20)24-11/h2-3,5,8-9,11,20-22H,4H2,1H3,(H2,15,16,18)/t8?,9-,11-,13-/m1/s1
InChIKeyDFOHVNXBJAQOLG-HYEYYUAPSA-N
MW341.30 g/mol
LogP-1.16
Rot. Bonds4

About (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 177083788) has the molecular formula C13H16FN5O5 and a molecular weight of 341.30 g/mol. Its IUPAC name is (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID177083788
Molecular FormulaC13H16FN5O5
Molecular Weight341.30 g/mol
Exact Mass341.11
IUPAC Name(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ncc(-c2cn([C@@H]3O[C@](F)(CO)[C@H](O)C3O)cn2)c(N)n1
InChIInChI=1S/C13H16FN5O5/c1-23-12-16-2-6(10(15)18-12)7-3-19(5-17-7)11-8(21)9(22)13(14,4-20)24-11/h2-3,5,8-9,11,20-22H,4H2,1H3,(H2,15,16,18)/t8?,9-,11-,13-/m1/s1
InChIKeyDFOHVNXBJAQOLG-HYEYYUAPSA-N
XLogP-1.16
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol (CID 177083788) is (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol is COc1ncc(-c2cn([C@@H]3O[C@](F)(CO)[C@H](O)C3O)cn2)c(N)n1.
What is the InChIKey of (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DFOHVNXBJAQOLG-HYEYYUAPSA-N. The full InChI is InChI=1S/C13H16FN5O5/c1-23-12-16-2-6(10(15)18-12)7-3-19(5-17-7)11-8(21)9(22)13(14,4-20)24-11/h2-3,5,8-9,11,20-22H,4H2,1H3,(H2,15,16,18)/t8?,9-,11-,13-/m1/s1.
What are the key properties of (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 341.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 177083788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).