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

C12H12FN3O4 — CID 72638295

IUPAC4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn(C2OC(CO)C(O)C2=CF)c(=O)nc1N
InChIInChI=1S/C12H12FN3O4/c1-2-6-4-16(12(19)15-10(6)14)11-7(3-13)9(18)8(5-17)20-11/h1,3-4,8-9,11,17-18H,5H2,(H2,14,15,19)
InChIKeyXPAJTZMNVVLARV-UHFFFAOYSA-N
MW281.24 g/mol
LogP-1.09
Rot. Bonds2

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

4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 72638295) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID72638295
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC#Cc1cn(C2OC(CO)C(O)C2=CF)c(=O)nc1N
InChIInChI=1S/C12H12FN3O4/c1-2-6-4-16(12(19)15-10(6)14)11-7(3-13)9(18)8(5-17)20-11/h1,3-4,8-9,11,17-18H,5H2,(H2,14,15,19)
InChIKeyXPAJTZMNVVLARV-UHFFFAOYSA-N
XLogP-1.09
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 5-1.09
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

4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 142274838
4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362
1-[(2R,3Z,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10038116
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 72638331
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638305

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 72638295) is 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#Cc1cn(C2OC(CO)C(O)C2=CF)c(=O)nc1N.
What is the InChIKey of 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is XPAJTZMNVVLARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-2-6-4-16(12(19)15-10(6)14)11-7(3-13)9(18)8(5-17)20-11/h1,3-4,8-9,11,17-18H,5H2,(H2,14,15,19).
What are the key properties of 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 281.24 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 72638295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).