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

C12H14FN3O4 — CID 121429161

IUPAC4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O
InChIInChI=1S/C12H14FN3O4/c1-2-7-9(18)12(5-13,6-17)20-10(7)16-4-3-8(14)15-11(16)19/h1,3-4,7,9-10,17-18H,5-6H2,(H2,14,15,19)/t7-,9-,10+,12+/m0/s1
InChIKeyVGWATJOROSHTAR-QAHWYCSRSA-N
MW283.26 g/mol
LogP-1.33
Rot. Bonds3

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

4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 121429161) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID121429161
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O
InChIInChI=1S/C12H14FN3O4/c1-2-7-9(18)12(5-13,6-17)20-10(7)16-4-3-8(14)15-11(16)19/h1,3-4,7,9-10,17-18H,5-6H2,(H2,14,15,19)/t7-,9-,10+,12+/m0/s1
InChIKeyVGWATJOROSHTAR-QAHWYCSRSA-N
XLogP-1.33
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-1.33
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-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 121429161) is 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VGWATJOROSHTAR-QAHWYCSRSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-2-7-9(18)12(5-13,6-17)20-10(7)16-4-3-8(14)15-11(16)19/h1,3-4,7,9-10,17-18H,5-6H2,(H2,14,15,19)/t7-,9-,10+,12+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 283.26 g/mol, XLogP of -1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 121429161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).