4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

C14H16FN3O4 — CID 142274838

IUPAC4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESCC#Cc1cn(C2OC(COC)C(O)/C2=C\F)c(=O)nc1N
InChIInChI=1S/C14H16FN3O4/c1-3-4-8-6-18(14(20)17-12(8)16)13-9(5-15)11(19)10(22-13)7-21-2/h5-6,10-11,13,19H,7H2,1-2H3,(H2,16,17,20)/b9-5+
InChIKeyXFWSMBWOCATCER-WEVVVXLNSA-N
MW309.30 g/mol
LogP-0.05
Rot. Bonds3

About 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (PubChem CID 142274838) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
PubChem CID142274838
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESCC#Cc1cn(C2OC(COC)C(O)/C2=C\F)c(=O)nc1N
InChIInChI=1S/C14H16FN3O4/c1-3-4-8-6-18(14(20)17-12(8)16)13-9(5-15)11(19)10(22-13)7-21-2/h5-6,10-11,13,19H,7H2,1-2H3,(H2,16,17,20)/b9-5+
InChIKeyXFWSMBWOCATCER-WEVVVXLNSA-N
XLogP-0.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638295
4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 66892296
4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739
4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 139752497
4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 57287538
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174033395
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (CID 142274838) is 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is CC#Cc1cn(C2OC(COC)C(O)/C2=C\F)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The InChIKey is XFWSMBWOCATCER-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-3-4-8-6-18(14(20)17-12(8)16)13-9(5-15)11(19)10(22-13)7-21-2/h5-6,10-11,13,19H,7H2,1-2H3,(H2,16,17,20)/b9-5+.
What are the key properties of 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one has a molecular weight of 309.30 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3E)-3-(fluoromethylidene)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is sourced from PubChem (CID 142274838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).