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

C22H21F4N5O6 — CID 153282964

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C22H21F4N5O6/c1-10(32)35-9-15-16(23)17(36-11(2)33)19(37-15)31-18-14(7-28-20(27)29-18)30(21(31)34)8-12-3-5-13(6-4-12)22(24,25)26/h3-7,15-17,19H,8-9H2,1-2H3,(H2,27,28,29)/t15-,16-,17-,19-/m1/s1
InChIKeyAHTBCCGBBJSAFK-YWTNHNAXSA-N
MW527.43 g/mol
LogP1.97
Rot. Bonds6

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

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153282964) has the molecular formula C22H21F4N5O6 and a molecular weight of 527.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
PubChem CID153282964
Molecular FormulaC22H21F4N5O6
Molecular Weight527.43 g/mol
Exact Mass527.14
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C22H21F4N5O6/c1-10(32)35-9-15-16(23)17(36-11(2)33)19(37-15)31-18-14(7-28-20(27)29-18)30(21(31)34)8-12-3-5-13(6-4-12)22(24,25)26/h3-7,15-17,19H,8-9H2,1-2H3,(H2,27,28,29)/t15-,16-,17-,19-/m1/s1
InChIKeyAHTBCCGBBJSAFK-YWTNHNAXSA-N
XLogP1.97
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283030
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283052
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283024
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100779
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100761
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
CID 150283072
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153282964) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(C(F)(F)F)cc3)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-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is AHTBCCGBBJSAFK-YWTNHNAXSA-N. The full InChI is InChI=1S/C22H21F4N5O6/c1-10(32)35-9-15-16(23)17(36-11(2)33)19(37-15)31-18-14(7-28-20(27)29-18)30(21(31)34)8-12-3-5-13(6-4-12)22(24,25)26/h3-7,15-17,19H,8-9H2,1-2H3,(H2,27,28,29)/t15-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 527.43 g/mol, XLogP of 1.97, 6 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-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).