(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol

C18H14F2N4O3 — CID 123637701

IUPAC(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H14F2N4O3/c1-9-15(25)16(26)18(27-9)24-8-23-14-13(21-7-22-17(14)24)5-3-10-2-4-11(19)6-12(10)20/h2,4,6-9,15-16,18,25-26H,1H3/t9-,15-,16-,18-/m1/s1
InChIKeyORMIGSVXVSVCRU-SMGXOBOGSA-N
MW372.33 g/mol
LogP1.14
Rot. Bonds1

About (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 123637701) has the molecular formula C18H14F2N4O3 and a molecular weight of 372.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID123637701
Molecular FormulaC18H14F2N4O3
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H14F2N4O3/c1-9-15(25)16(26)18(27-9)24-8-23-14-13(21-7-22-17(14)24)5-3-10-2-4-11(19)6-12(10)20/h2,4,6-9,15-16,18,25-26H,1H3/t9-,15-,16-,18-/m1/s1
InChIKeyORMIGSVXVSVCRU-SMGXOBOGSA-N
XLogP1.14
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine
CID 58296167
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816772
(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 170220632

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol (CID 123637701) is (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is ORMIGSVXVSVCRU-SMGXOBOGSA-N. The full InChI is InChI=1S/C18H14F2N4O3/c1-9-15(25)16(26)18(27-9)24-8-23-14-13(21-7-22-17(14)24)5-3-10-2-4-11(19)6-12(10)20/h2,4,6-9,15-16,18,25-26H,1H3/t9-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 372.33 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 123637701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).