2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C12H11F2N5O4 — CID 136981818

IUPAC2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1F
InChIInChI=1S/C12H11F2N5O4/c1-2-11(22)8(13)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h1,4,8-9,20,22H,3H2,(H3,15,17,18,21)/t8-,9+,11+,12+/m0/s1
InChIKeyWIVILLGBLNXBTC-LUTQBAROSA-N
MW327.25 g/mol
LogP-1.41
Rot. Bonds2

About 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136981818) has the molecular formula C12H11F2N5O4 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136981818
Molecular FormulaC12H11F2N5O4
Molecular Weight327.25 g/mol
Exact Mass327.08
IUPAC Name2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1F
InChIInChI=1S/C12H11F2N5O4/c1-2-11(22)8(13)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h1,4,8-9,20,22H,3H2,(H3,15,17,18,21)/t8-,9+,11+,12+/m0/s1
InChIKeyWIVILLGBLNXBTC-LUTQBAROSA-N
XLogP-1.41
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136506722
[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981976
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3S,4S,5S)-2-(6-ethoxy-2-methylpurin-9-yl)-4,5-difluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;(2R,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol;9-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 159241523
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(4S,5S)-5-ethyl-3-ethynyl-4,5-difluorooxolan-2-yl]-1H-purin-6-one
CID 144828988
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
(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,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 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) is 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(CO)[C@H]1F.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is WIVILLGBLNXBTC-LUTQBAROSA-N. The full InChI is InChI=1S/C12H11F2N5O4/c1-2-11(22)8(13)12(14,3-20)23-9(11)19-4-16-5-6(19)17-10(15)18-7(5)21/h1,4,8-9,20,22H,3H2,(H3,15,17,18,21)/t8-,9+,11+,12+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 327.25 g/mol, XLogP of -1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).