(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid

C12H12FN3O8S — CID 68943049

IUPAC(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
SMILESNc1nc(=O)n([C@@H]2CS[C@H](C(=O)O)O2)cc1F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8FN3O4S.C4H4O4/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14;5-3(6)1-2-4(7)8/h1,4,7H,2H2,(H,13,14)(H2,10,11,15);1-2H,(H,5,6)(H,7,8)/b;2-1-/t4-,7+;/m0./s1
InChIKeyHXZAQTBZBFXSFI-GFXPKZRTSA-N
MW377.31 g/mol
LogP-0.65
Rot. Bonds4

About (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid

(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid (PubChem CID 68943049) has the molecular formula C12H12FN3O8S and a molecular weight of 377.31 g/mol. Its IUPAC name is (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
PubChem CID68943049
Molecular FormulaC12H12FN3O8S
Molecular Weight377.31 g/mol
Exact Mass377.03
IUPAC Name(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
SMILESNc1nc(=O)n([C@@H]2CS[C@H](C(=O)O)O2)cc1F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8FN3O4S.C4H4O4/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14;5-3(6)1-2-4(7)8/h1,4,7H,2H2,(H,13,14)(H2,10,11,15);1-2H,(H,5,6)(H,7,8)/b;2-1-/t4-,7+;/m0./s1
InChIKeyHXZAQTBZBFXSFI-GFXPKZRTSA-N
XLogP-0.65
TPSA182.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid?
The IUPAC name of (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid (CID 68943049) is (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid is Nc1nc(=O)n([C@@H]2CS[C@H](C(=O)O)O2)cc1F.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid?
The InChIKey is HXZAQTBZBFXSFI-GFXPKZRTSA-N. The full InChI is InChI=1S/C8H8FN3O4S.C4H4O4/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14;5-3(6)1-2-4(7)8/h1,4,7H,2H2,(H,13,14)(H2,10,11,15);1-2H,(H,5,6)(H,7,8)/b;2-1-/t4-,7+;/m0./s1.
What are the key properties of (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid?
(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid has a molecular weight of 377.31 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 68943049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).