(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol

C18H16FN5O3 — CID 10177111

IUPAC(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(F)cc4C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H16FN5O3/c1-3-12-14(25)15(26)18(27-12)24-8-22-13-16(20-7-21-17(13)24)23-11-5-4-10(19)6-9(11)2/h1,4-8,12,14-15,18,25-26H,2H3,(H,20,21,23)/t12-,14-,15-,18-/m1/s1
InChIKeyKKPUVLTWKJMHFS-SCFUHWHPSA-N
MW369.36 g/mol
LogP1.27
Rot. Bonds3

About (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol (PubChem CID 10177111) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
PubChem CID10177111
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(F)cc4C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H16FN5O3/c1-3-12-14(25)15(26)18(27-12)24-8-22-13-16(20-7-21-17(13)24)23-11-5-4-10(19)6-9(11)2/h1,4-8,12,14-15,18,25-26H,2H3,(H,20,21,23)/t12-,14-,15-,18-/m1/s1
InChIKeyKKPUVLTWKJMHFS-SCFUHWHPSA-N
XLogP1.27
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.27
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,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
(2R,3R,4S,5R)-2-[6-[3-bromo-5-(trifluoromethyl)anilino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 44528512
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
CID 23022907
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
2-ethynyl-5-[6-(oxan-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 22219312
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
CID 69469183
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol (CID 10177111) is (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol is C#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(F)cc4C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is KKPUVLTWKJMHFS-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-3-12-14(25)15(26)18(27-12)24-8-22-13-16(20-7-21-17(13)24)23-11-5-4-10(19)6-9(11)2/h1,4-8,12,14-15,18,25-26H,2H3,(H,20,21,23)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 369.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10177111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).