3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

C13H13F2N3O5 — CID 72638362

IUPAC3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n(C2OC(CO)C(F)C2=CF)cc1C=CC(=O)O
InChIInChI=1S/C13H13F2N3O5/c14-3-7-10(15)8(5-19)23-12(7)18-4-6(1-2-9(20)21)11(16)17-13(18)22/h1-4,8,10,12,19H,5H2,(H,20,21)(H2,16,17,22)
InChIKeyXMJQJVIFHLIQOG-UHFFFAOYSA-N
MW329.26 g/mol
LogP0.00
Rot. Bonds4

About 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (PubChem CID 72638362) has the molecular formula C13H13F2N3O5 and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
PubChem CID72638362
Molecular FormulaC13H13F2N3O5
Molecular Weight329.26 g/mol
Exact Mass329.08
IUPAC Name3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n(C2OC(CO)C(F)C2=CF)cc1C=CC(=O)O
InChIInChI=1S/C13H13F2N3O5/c14-3-7-10(15)8(5-19)23-12(7)18-4-6(1-2-9(20)21)11(16)17-13(18)22/h1-4,8,10,12,19H,5H2,(H,20,21)(H2,16,17,22)
InChIKeyXMJQJVIFHLIQOG-UHFFFAOYSA-N
XLogP0.00
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638295
4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 72638280
4-amino-5-[(E)-2-fluoroethenyl]-1-[3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 142274832
4-amino-5-ethenyl-1-[3-fluoro-4-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638358
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (CID 72638362) is 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is Nc1nc(=O)n(C2OC(CO)C(F)C2=CF)cc1C=CC(=O)O.
What is the InChIKey of 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is XMJQJVIFHLIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O5/c14-3-7-10(15)8(5-19)23-12(7)18-4-6(1-2-9(20)21)11(16)17-13(18)22/h1-4,8,10,12,19H,5H2,(H,20,21)(H2,16,17,22).
What are the key properties of 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 329.26 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 72638362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).