[(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

C18H21F4N5O6 — CID 153283024

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CCCC(F)(F)F)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C18H21F4N5O6/c1-8(28)31-7-11-12(19)13(32-9(2)29)15(33-11)27-14-10(6-24-16(23)25-14)26(17(27)30)5-3-4-18(20,21)22/h6,11-13,15H,3-5,7H2,1-2H3,(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyFNEBTHXJOWWLJH-RGCMKSIDSA-N
MW479.39 g/mol
LogP1.25
Rot. Bonds7

About [(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

[(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 (PubChem CID 153283024) has the molecular formula C18H21F4N5O6 and a molecular weight of 479.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID153283024
Molecular FormulaC18H21F4N5O6
Molecular Weight479.39 g/mol
Exact Mass479.14
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CCCC(F)(F)F)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C18H21F4N5O6/c1-8(28)31-7-11-12(19)13(32-9(2)29)15(33-11)27-14-10(6-24-16(23)25-14)26(17(27)30)5-3-4-18(20,21)22/h6,11-13,15H,3-5,7H2,1-2H3,(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyFNEBTHXJOWWLJH-RGCMKSIDSA-N
XLogP1.25
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
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
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 162078138
[(2R,3S,4R,5R)-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 175100174
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
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CCCC(F)(F)F)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-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?
The InChIKey is FNEBTHXJOWWLJH-RGCMKSIDSA-N. The full InChI is InChI=1S/C18H21F4N5O6/c1-8(28)31-7-11-12(19)13(32-9(2)29)15(33-11)27-14-10(6-24-16(23)25-14)26(17(27)30)5-3-4-18(20,21)22/h6,11-13,15H,3-5,7H2,1-2H3,(H2,23,24,25)/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 479.39 g/mol, XLogP of 1.25, 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-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153283024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).