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

C17H19FN6O4 — CID 171816535

IUPAC(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(CF)nc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19FN6O4/c1-9-13(25)14(26)17(28-9)24-8-23-12-15(24)21-7-22-16(12)27-3-2-10-5-19-11(4-18)20-6-10/h5-9,13-14,17,25-26H,2-4H2,1H3/t9-,13-,14-,17-/m1/s1
InChIKeyKARKZQHBKBYMAJ-KRQFVHPKSA-N
MW390.38 g/mol
LogP0.35
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816535) has the molecular formula C17H19FN6O4 and a molecular weight of 390.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816535
Molecular FormulaC17H19FN6O4
Molecular Weight390.38 g/mol
Exact Mass390.15
IUPAC Name(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(CF)nc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19FN6O4/c1-9-13(25)14(26)17(28-9)24-8-23-12-15(24)21-7-22-16(12)27-3-2-10-5-19-11(4-18)20-6-10/h5-9,13-14,17,25-26H,2-4H2,1H3/t9-,13-,14-,17-/m1/s1
InChIKeyKARKZQHBKBYMAJ-KRQFVHPKSA-N
XLogP0.35
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816535) is (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)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-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(OCCc4cnc(CF)nc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is KARKZQHBKBYMAJ-KRQFVHPKSA-N. The full InChI is InChI=1S/C17H19FN6O4/c1-9-13(25)14(26)17(28-9)24-8-23-12-15(24)21-7-22-16(12)27-3-2-10-5-19-11(4-18)20-6-10/h5-9,13-14,17,25-26H,2-4H2,1H3/t9-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 390.38 g/mol, XLogP of 0.35, 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-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).