4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H11F2N3O4 — CID 23519644

IUPAC4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C11H11F2N3O4/c1-2-10(5-17)7(18)11(12,13)8(20-10)16-4-3-6(14)15-9(16)19/h1,3-4,7-8,17-18H,5H2,(H2,14,15,19)/t7-,8-,10-/m1/s1
InChIKeyLVSCYXWONLPTAJ-NQMVMOMDSA-N
MW287.22 g/mol
LogP-1.29
Rot. Bonds2

About 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 23519644) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID23519644
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C11H11F2N3O4/c1-2-10(5-17)7(18)11(12,13)8(20-10)16-4-3-6(14)15-9(16)19/h1,3-4,7-8,17-18H,5H2,(H2,14,15,19)/t7-,8-,10-/m1/s1
InChIKeyLVSCYXWONLPTAJ-NQMVMOMDSA-N
XLogP-1.29
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-1.29
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

4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 175677862
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
CID 149183928
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 23519644) is 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is LVSCYXWONLPTAJ-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c1-2-10(5-17)7(18)11(12,13)8(20-10)16-4-3-6(14)15-9(16)19/h1,3-4,7-8,17-18H,5H2,(H2,14,15,19)/t7-,8-,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 287.22 g/mol, XLogP of -1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 23519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).