[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate

C16H16FN5O6 — CID 175104038

IUPAC[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
SMILESC#CCn1c(=O)n([C@@H]2O[C@H](OC(C)=O)[C@H](F)[C@H]2OC(C)=O)c2nc(N)ncc21
InChIInChI=1S/C16H16FN5O6/c1-4-5-21-9-6-19-15(18)20-12(9)22(16(21)25)13-11(26-7(2)23)10(17)14(28-13)27-8(3)24/h1,6,10-11,13-14H,5H2,2-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeySVGWQIHOQVKQKL-OXHZDVMGSA-N
MW393.33 g/mol
LogP-0.50
Rot. Bonds4

About [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate

[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate (PubChem CID 175104038) has the molecular formula C16H16FN5O6 and a molecular weight of 393.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
PubChem CID175104038
Molecular FormulaC16H16FN5O6
Molecular Weight393.33 g/mol
Exact Mass393.11
IUPAC Name[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
SMILESC#CCn1c(=O)n([C@@H]2O[C@H](OC(C)=O)[C@H](F)[C@H]2OC(C)=O)c2nc(N)ncc21
InChIInChI=1S/C16H16FN5O6/c1-4-5-21-9-6-19-15(18)20-12(9)22(16(21)25)13-11(26-7(2)23)10(17)14(28-13)27-8(3)24/h1,6,10-11,13-14H,5H2,2-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1
InChIKeySVGWQIHOQVKQKL-OXHZDVMGSA-N
XLogP-0.50
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764
[(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-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-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153282964
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 162078138
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
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175808904

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate (CID 175104038) is [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate is C#CCn1c(=O)n([C@@H]2O[C@H](OC(C)=O)[C@H](F)[C@H]2OC(C)=O)c2nc(N)ncc21.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The InChIKey is SVGWQIHOQVKQKL-OXHZDVMGSA-N. The full InChI is InChI=1S/C16H16FN5O6/c1-4-5-21-9-6-19-15(18)20-12(9)22(16(21)25)13-11(26-7(2)23)10(17)14(28-13)27-8(3)24/h1,6,10-11,13-14H,5H2,2-3H3,(H2,18,19,20)/t10-,11-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate has a molecular weight of 393.33 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate is sourced from PubChem (CID 175104038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).