(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol

C17H16F3N5O5 — CID 71000907

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16F3N5O5/c18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16/h1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24)/t10-,12-,13-,16?/m1/s1
InChIKeyDOSKDRMSPLEXAT-AARXTDBFSA-N
MW427.34 g/mol
LogP1.08
Rot. Bonds5

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol (PubChem CID 71000907) has the molecular formula C17H16F3N5O5 and a molecular weight of 427.34 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol
PubChem CID71000907
Molecular FormulaC17H16F3N5O5
Molecular Weight427.34 g/mol
Exact Mass427.11
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16F3N5O5/c18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16/h1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24)/t10-,12-,13-,16?/m1/s1
InChIKeyDOSKDRMSPLEXAT-AARXTDBFSA-N
XLogP1.08
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol (CID 71000907) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is DOSKDRMSPLEXAT-AARXTDBFSA-N. The full InChI is InChI=1S/C17H16F3N5O5/c18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16/h1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24)/t10-,12-,13-,16?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 427.34 g/mol, XLogP of 1.08, 5 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-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 71000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).