[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate

C15H16FN5O5 — CID 175808904

IUPAC[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
SMILESC#CCn1c(=O)n(C2OCC(F)C2OC(C)=O)c2nc(N)nc(OC)c21
InChIInChI=1S/C15H16FN5O5/c1-4-5-20-9-11(18-14(17)19-12(9)24-3)21(15(20)23)13-10(26-7(2)22)8(16)6-25-13/h1,8,10,13H,5-6H2,2-3H3,(H2,17,18,19)
InChIKeyWVBFTNVODZPICW-UHFFFAOYSA-N
MW365.32 g/mol
LogP-0.38
Rot. Bonds4

About [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate

[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate (PubChem CID 175808904) has the molecular formula C15H16FN5O5 and a molecular weight of 365.32 g/mol. Its IUPAC name is [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
PubChem CID175808904
Molecular FormulaC15H16FN5O5
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
SMILESC#CCn1c(=O)n(C2OCC(F)C2OC(C)=O)c2nc(N)nc(OC)c21
InChIInChI=1S/C15H16FN5O5/c1-4-5-20-9-11(18-14(17)19-12(9)24-3)21(15(20)23)13-10(26-7(2)22)8(16)6-25-13/h1,8,10,13H,5-6H2,2-3H3,(H2,17,18,19)
InChIKeyWVBFTNVODZPICW-UHFFFAOYSA-N
XLogP-0.38
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-amino-6-methoxy-8-oxo-7-propylpurin-9-yl)oxolan-3-yl] acetate
CID 175808743
[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-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
[(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,5S)-2-(2-acetamido-6,8-dioxo-7-prop-2-ynyl-1H-purin-9-yl)-5-[(2R)-butan-2-yl]oxolan-3-yl] acetate
CID 161377046
[(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
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione
CID 153283002
[(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-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528
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-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The IUPAC name of [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate (CID 175808904) is [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate.
What is the SMILES notation for [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The canonical SMILES for [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate is C#CCn1c(=O)n(C2OCC(F)C2OC(C)=O)c2nc(N)nc(OC)c21.
What is the InChIKey of [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
The InChIKey is WVBFTNVODZPICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O5/c1-4-5-20-9-11(18-14(17)19-12(9)24-3)21(15(20)23)13-10(26-7(2)22)8(16)6-25-13/h1,8,10,13H,5-6H2,2-3H3,(H2,17,18,19).
What are the key properties of [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate?
[2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate has a molecular weight of 365.32 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-methoxy-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate is sourced from PubChem (CID 175808904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).