[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate

C16H20FN5O6S — CID 175100528

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1O[C@@H](n2c(=O)n(CSC)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C16H20FN5O6S/c1-4-9(24)27-14-10(17)11(26-7(2)23)13(28-14)22-12-8(5-19-15(18)20-12)21(6-29-3)16(22)25/h5,10-11,13-14H,4,6H2,1-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeyGBIIDAWTZVHLND-OXHZDVMGSA-N
MW429.43 g/mol
LogP0.57
Rot. Bonds6

About [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate (PubChem CID 175100528) has the molecular formula C16H20FN5O6S and a molecular weight of 429.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
PubChem CID175100528
Molecular FormulaC16H20FN5O6S
Molecular Weight429.43 g/mol
Exact Mass429.11
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1O[C@@H](n2c(=O)n(CSC)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C16H20FN5O6S/c1-4-9(24)27-14-10(17)11(26-7(2)23)13(28-14)22-12-8(5-19-15(18)20-12)21(6-29-3)16(22)25/h5,10-11,13-14H,4,6H2,1-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeyGBIIDAWTZVHLND-OXHZDVMGSA-N
XLogP0.57
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
[(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-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283024
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 162078138
[(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
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175098702
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
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
[(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
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
CID 175096339
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate (CID 175100528) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate is CCC(=O)O[C@H]1O[C@@H](n2c(=O)n(CSC)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-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The InChIKey is GBIIDAWTZVHLND-OXHZDVMGSA-N. The full InChI is InChI=1S/C16H20FN5O6S/c1-4-9(24)27-14-10(17)11(26-7(2)23)13(28-14)22-12-8(5-19-15(18)20-12)21(6-29-3)16(22)25/h5,10-11,13-14H,4,6H2,1-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate?
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate has a molecular weight of 429.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate is sourced from PubChem (CID 175100528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).