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

C13H11F3N4O4 — CID 135912012

IUPAC9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C13H11F3N4O4/c1-2-12(3-21)8(22)6(13(14,15)16)11(24-12)20-5-19-7-9(20)17-4-18-10(7)23/h1,4-6,8,11,21-22H,3H2,(H,17,18,23)/t6-,8-,11+,12+/m0/s1
InChIKeyAOUNDFUZJPFMEQ-IVOXQJEKSA-N
MW344.25 g/mol
LogP-0.45
Rot. Bonds2

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

9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135912012) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135912012
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C13H11F3N4O4/c1-2-12(3-21)8(22)6(13(14,15)16)11(24-12)20-5-19-7-9(20)17-4-18-10(7)23/h1,4-6,8,11,21-22H,3H2,(H,17,18,23)/t6-,8-,11+,12+/m0/s1
InChIKeyAOUNDFUZJPFMEQ-IVOXQJEKSA-N
XLogP-0.45
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
CID 129212163
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
9-[(2R,4S,5S)-4-amino-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 170544096
2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161498136
9-[(2R,3S,4S,5R)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]-1H-purin-6-one
CID 136608504
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one (CID 135912012) is 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one is C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is AOUNDFUZJPFMEQ-IVOXQJEKSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-2-12(3-21)8(22)6(13(14,15)16)11(24-12)20-5-19-7-9(20)17-4-18-10(7)23/h1,4-6,8,11,21-22H,3H2,(H,17,18,23)/t6-,8-,11+,12+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 344.25 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135912012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).