[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

C23H24FN5O6 — CID 153282917

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(C/C=C/c3ccccc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C23H24FN5O6/c1-13(30)33-12-17-18(24)19(34-14(2)31)21(35-17)29-20-16(11-26-22(25)27-20)28(23(29)32)10-6-9-15-7-4-3-5-8-15/h3-9,11,17-19,21H,10,12H2,1-2H3,(H2,25,26,27)/b9-6+/t17-,18-,19-,21-/m1/s1
InChIKeyJDOOLNWLCVDSOI-HTWCNVFQSA-N
MW485.47 g/mol
LogP1.62
Rot. Bonds7

About [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153282917) has the molecular formula C23H24FN5O6 and a molecular weight of 485.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
PubChem CID153282917
Molecular FormulaC23H24FN5O6
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(C/C=C/c3ccccc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C23H24FN5O6/c1-13(30)33-12-17-18(24)19(34-14(2)31)21(35-17)29-20-16(11-26-22(25)27-20)28(23(29)32)10-6-9-15-7-4-3-5-8-15/h3-9,11,17-19,21H,10,12H2,1-2H3,(H2,25,26,27)/b9-6+/t17-,18-,19-,21-/m1/s1
InChIKeyJDOOLNWLCVDSOI-HTWCNVFQSA-N
XLogP1.62
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153282917) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(C/C=C/c3ccccc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is JDOOLNWLCVDSOI-HTWCNVFQSA-N. The full InChI is InChI=1S/C23H24FN5O6/c1-13(30)33-12-17-18(24)19(34-14(2)31)21(35-17)29-20-16(11-26-22(25)27-20)28(23(29)32)10-6-9-15-7-4-3-5-8-15/h3-9,11,17-19,21H,10,12H2,1-2H3,(H2,25,26,27)/b9-6+/t17-,18-,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 485.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(E)-3-phenylprop-2-enyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).