(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol

C17H18F2N6O4 — CID 171816772

IUPAC(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(C(F)F)nc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18F2N6O4/c1-8-11(26)12(27)17(29-8)25-7-24-10-15(25)22-6-23-16(10)28-3-2-9-4-20-14(13(18)19)21-5-9/h4-8,11-13,17,26-27H,2-3H2,1H3/t8-,11-,12-,17-/m1/s1
InChIKeySNJYAVHOOFZTKL-MZYRTQMTSA-N
MW408.37 g/mol
LogP0.81
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816772) has the molecular formula C17H18F2N6O4 and a molecular weight of 408.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816772
Molecular FormulaC17H18F2N6O4
Molecular Weight408.37 g/mol
Exact Mass408.14
IUPAC Name(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(C(F)F)nc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18F2N6O4/c1-8-11(26)12(27)17(29-8)25-7-24-10-15(25)22-6-23-16(10)28-3-2-9-4-20-14(13(18)19)21-5-9/h4-8,11-13,17,26-27H,2-3H2,1H3/t8-,11-,12-,17-/m1/s1
InChIKeySNJYAVHOOFZTKL-MZYRTQMTSA-N
XLogP0.81
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
CID 174353386
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
CID 171816570
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801
(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123637701
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816772) is (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(C(F)F)nc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is SNJYAVHOOFZTKL-MZYRTQMTSA-N. The full InChI is InChI=1S/C17H18F2N6O4/c1-8-11(26)12(27)17(29-8)25-7-24-10-15(25)22-6-23-16(10)28-3-2-9-4-20-14(13(18)19)21-5-9/h4-8,11-13,17,26-27H,2-3H2,1H3/t8-,11-,12-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 408.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).