(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H18F3N5O4 — CID 73054942

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(/C=C/c1cccc(C(F)(F)F)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)10-3-1-2-9(6-10)4-5-12-26-13-16(23)24-8-25-17(13)27(12)18-15(30)14(29)11(7-28)31-18/h1-6,8,11,14-15,18,28-30H,7H2,(H2,23,24,25)/b5-4+/t11-,14-,15-,18-/m1/s1
InChIKeyRAQFPJAXWXPOCU-SCXBOCMKSA-N
MW437.38 g/mol
LogP1.21
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 73054942) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID73054942
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(/C=C/c1cccc(C(F)(F)F)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)10-3-1-2-9(6-10)4-5-12-26-13-16(23)24-8-25-17(13)27(12)18-15(30)14(29)11(7-28)31-18/h1-6,8,11,14-15,18,28-30H,7H2,(H2,23,24,25)/b5-4+/t11-,14-,15-,18-/m1/s1
InChIKeyRAQFPJAXWXPOCU-SCXBOCMKSA-N
XLogP1.21
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73054661
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11654999
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163074347
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163125150
(2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44659019
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 73054942) is (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(/C=C/c1cccc(C(F)(F)F)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RAQFPJAXWXPOCU-SCXBOCMKSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c20-19(21,22)10-3-1-2-9(6-10)4-5-12-26-13-16(23)24-8-25-17(13)27(12)18-15(30)14(29)11(7-28)31-18/h1-6,8,11,14-15,18,28-30H,7H2,(H2,23,24,25)/b5-4+/t11-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 437.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 73054942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).