[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C15H19FN2O18P2-4 — CID 21126612

IUPAC[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C[C@H](F)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)C(=O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C6H11FO12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-2(1-8)4(18-20(12,13)14)5(3(9)6(10)11)19-21(15,16)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-5,9H,(H,10,11)(H2,12,13,14)(H2,15,16,17)/p-4/t4-,6-,7-,8-;2-,3-,4+,5+/m10/s1
InChIKeyAJGKNFFJTKZJTA-OQYUZHDKSA-J
MW596.26 g/mol
LogP-7.46
Rot. Bonds11

About [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 21126612) has the molecular formula C15H19FN2O18P2-4 and a molecular weight of 596.26 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID21126612
Molecular FormulaC15H19FN2O18P2-4
Molecular Weight596.26 g/mol
Exact Mass596.01
IUPAC Name[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C[C@H](F)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)C(=O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C6H11FO12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-2(1-8)4(18-20(12,13)14)5(3(9)6(10)11)19-21(15,16)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-5,9H,(H,10,11)(H2,12,13,14)(H2,15,16,17)/p-4/t4-,6-,7-,8-;2-,3-,4+,5+/m10/s1
InChIKeyAJGKNFFJTKZJTA-OQYUZHDKSA-J
XLogP-7.46
TPSA344.22 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.26
LogP ≤ 5-7.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174741283
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
disodium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[oxido-[(2R,3S,4S,5R)-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]oxyphosphoryl] hydrogen phosphate
CID 73013356
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 166720825
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
CID 174406064
dilithium;[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
CID 90473529

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 21126612) is [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C[C@H](F)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O)C(=O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AJGKNFFJTKZJTA-OQYUZHDKSA-J. The full InChI is InChI=1S/C9H12N2O6.C6H11FO12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-2(1-8)4(18-20(12,13)14)5(3(9)6(10)11)19-21(15,16)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-5,9H,(H,10,11)(H2,12,13,14)(H2,15,16,17)/p-4/t4-,6-,7-,8-;2-,3-,4+,5+/m10/s1.
What are the key properties of [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
[(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 596.26 g/mol, XLogP of -7.46, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-1-carboxy-4-fluoro-1-hydroxy-5-oxo-2-phosphonatooxypentan-3-yl] phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 21126612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).