(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol

C16H16FN5O3 — CID 45272391

IUPAC(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIInChI=1S/C16H16FN5O3/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1
InChIKeyQPLGLUVUMGUTTI-AXAPSJFSSA-N
MW345.33 g/mol
LogP0.83
Rot. Bonds4

About (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 45272391) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID45272391
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIInChI=1S/C16H16FN5O3/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1
InChIKeyQPLGLUVUMGUTTI-AXAPSJFSSA-N
XLogP0.83
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 146365012
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66753901
(2S,3S,4R,5R)-N-[(3-fluorophenyl)methyl]-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 46226848
(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 68558085
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 45272391) is (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21.
What is the InChIKey of (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is QPLGLUVUMGUTTI-AXAPSJFSSA-N. The full InChI is InChI=1S/C16H16FN5O3/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 345.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 45272391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).