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

C17H16F3N5O4 — CID 138567592

IUPAC(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)29-10-3-1-9(2-4-10)24-15-14-16(22-7-21-15)25(8-23-14)13-5-11(27)12(6-26)28-13/h1-4,7-8,11-13,26-27H,5-6H2,(H,21,22,24)/t11-,12+,13?/m0/s1
InChIKeyPREHNHVARGVTPD-LAGVYOHYSA-N
MW411.34 g/mol
LogP2.11
Rot. Bonds5

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

(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol (PubChem CID 138567592) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol
PubChem CID138567592
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Name(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)29-10-3-1-9(2-4-10)24-15-14-16(22-7-21-15)25(8-23-14)13-5-11(27)12(6-26)28-13/h1-4,7-8,11-13,26-27H,5-6H2,(H,21,22,24)/t11-,12+,13?/m0/s1
InChIKeyPREHNHVARGVTPD-LAGVYOHYSA-N
XLogP2.11
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol (CID 138567592) is (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol is OC[C@H]1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol?
The InChIKey is PREHNHVARGVTPD-LAGVYOHYSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c18-17(19,20)29-10-3-1-9(2-4-10)24-15-14-16(22-7-21-15)25(8-23-14)13-5-11(27)12(6-26)28-13/h1-4,7-8,11-13,26-27H,5-6H2,(H,21,22,24)/t11-,12+,13?/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol?
(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol has a molecular weight of 411.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 138567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).