(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol

C18H13BrF3N5O3 — CID 44528512

IUPAC(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4cc(Br)cc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H13BrF3N5O3/c1-2-11-13(28)14(29)17(30-11)27-7-25-12-15(23-6-24-16(12)27)26-10-4-8(18(20,21)22)3-9(19)5-10/h1,3-7,11,13-14,17,28-29H,(H,23,24,26)/t11-,13-,14-,17-/m1/s1
InChIKeyGCFZSJUBBHUVOO-LSCFUAHRSA-N
MW484.23 g/mol
LogP2.60
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol (PubChem CID 44528512) has the molecular formula C18H13BrF3N5O3 and a molecular weight of 484.23 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
PubChem CID44528512
Molecular FormulaC18H13BrF3N5O3
Molecular Weight484.23 g/mol
Exact Mass483.02
IUPAC Name(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4cc(Br)cc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H13BrF3N5O3/c1-2-11-13(28)14(29)17(30-11)27-7-25-12-15(23-6-24-16(12)27)26-10-4-8(18(20,21)22)3-9(19)5-10/h1,3-7,11,13-14,17,28-29H,(H,23,24,26)/t11-,13-,14-,17-/m1/s1
InChIKeyGCFZSJUBBHUVOO-LSCFUAHRSA-N
XLogP2.60
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.23
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10154931
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
(2R,3S,4R,5R)-2-ethynyl-5-[6-[[(1S,2R,3R,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]oxolane-3,4-diol
CID 91154483
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399382
2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 22219312
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 164562393
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042292

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol (CID 44528512) is (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol is C#C[C@H]1O[C@@H](n2cnc3c(Nc4cc(Br)cc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
The InChIKey is GCFZSJUBBHUVOO-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H13BrF3N5O3/c1-2-11-13(28)14(29)17(30-11)27-7-25-12-15(23-6-24-16(12)27)26-10-4-8(18(20,21)22)3-9(19)5-10/h1,3-7,11,13-14,17,28-29H,(H,23,24,26)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol has a molecular weight of 484.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol is sourced from PubChem (CID 44528512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).