2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one

C13H13F2N5O2 — CID 144828988

IUPAC2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one
SMILESC#CC1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CC)[C@H]1F
InChIInChI=1S/C13H13F2N5O2/c1-3-6-8(14)13(15,4-2)22-11(6)20-5-17-7-9(20)18-12(16)19-10(7)21/h1,5-6,8,11H,4H2,2H3,(H3,16,18,19,21)/t6?,8-,11?,13+/m0/s1
InChIKeyAEPZQTLRPWULET-XRMCSIJCSA-N
MW309.28 g/mol
LogP0.89
Rot. Bonds2

About 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one

2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one (PubChem CID 144828988) has the molecular formula C13H13F2N5O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one
PubChem CID144828988
Molecular FormulaC13H13F2N5O2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one
SMILESC#CC1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CC)[C@H]1F
InChIInChI=1S/C13H13F2N5O2/c1-3-6-8(14)13(15,4-2)22-11(6)20-5-17-7-9(20)18-12(16)19-10(7)21/h1,5-6,8,11H,4H2,2H3,(H3,16,18,19,21)/t6?,8-,11?,13+/m0/s1
InChIKeyAEPZQTLRPWULET-XRMCSIJCSA-N
XLogP0.89
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137062488
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454105
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one (CID 144828988) is 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one is C#CC1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CC)[C@H]1F.
What is the InChIKey of 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one?
The InChIKey is AEPZQTLRPWULET-XRMCSIJCSA-N. The full InChI is InChI=1S/C13H13F2N5O2/c1-3-6-8(14)13(15,4-2)22-11(6)20-5-17-7-9(20)18-12(16)19-10(7)21/h1,5-6,8,11H,4H2,2H3,(H3,16,18,19,21)/t6?,8-,11?,13+/m0/s1.
What are the key properties of 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one has a molecular weight of 309.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 144828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).