(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol

C16H20F3N5O5 — CID 11582494

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(C(F)(F)F)nc(N4CCC(O)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20F3N5O5/c17-16(18,19)12-9-13(22-15(21-12)23-3-1-7(26)2-4-23)24(6-20-9)14-11(28)10(27)8(5-25)29-14/h6-8,10-11,14,25-28H,1-5H2/t8-,10-,11-,14?/m1/s1
InChIKeyYVGNDBGVSBBAAB-OYBGHCQBSA-N
MW419.36 g/mol
LogP-0.58
Rot. Bonds3

About (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 11582494) has the molecular formula C16H20F3N5O5 and a molecular weight of 419.36 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
PubChem CID11582494
Molecular FormulaC16H20F3N5O5
Molecular Weight419.36 g/mol
Exact Mass419.14
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(C(F)(F)F)nc(N4CCC(O)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20F3N5O5/c17-16(18,19)12-9-13(22-15(21-12)23-3-1-7(26)2-4-23)24(6-20-9)14-11(28)10(27)8(5-25)29-14/h6-8,10-11,14,25-28H,1-5H2/t8-,10-,11-,14?/m1/s1
InChIKeyYVGNDBGVSBBAAB-OYBGHCQBSA-N
XLogP-0.58
TPSA136.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol (CID 11582494) is (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(C(F)(F)F)nc(N4CCC(O)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is YVGNDBGVSBBAAB-OYBGHCQBSA-N. The full InChI is InChI=1S/C16H20F3N5O5/c17-16(18,19)12-9-13(22-15(21-12)23-3-1-7(26)2-4-23)24(6-20-9)14-11(28)10(27)8(5-25)29-14/h6-8,10-11,14,25-28H,1-5H2/t8-,10-,11-,14?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 419.36 g/mol, XLogP of -0.58, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 11582494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).