sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate

C10H14FNaO14P2 — CID 53317223

IUPACsodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](CF)(OP(=O)(O)O)C(=O)O)C1.[Na+]
InChIInChI=1S/C10H15FO14P2.Na/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19;/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22);/q;+1/p-1/t5-,6-,7+,10-;/m1./s1
InChIKeyOEQXOWGCWNPOLH-NDGFODGGSA-M
MW462.14 g/mol
LogP-5.85
Rot. Bonds9

About sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate

sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (PubChem CID 53317223) has the molecular formula C10H14FNaO14P2 and a molecular weight of 462.14 g/mol. Its IUPAC name is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
PubChem CID53317223
Molecular FormulaC10H14FNaO14P2
Molecular Weight462.14 g/mol
Exact Mass461.97
IUPAC Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](CF)(OP(=O)(O)O)C(=O)O)C1.[Na+]
InChIInChI=1S/C10H15FO14P2.Na/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19;/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22);/q;+1/p-1/t5-,6-,7+,10-;/m1./s1
InChIKeyOEQXOWGCWNPOLH-NDGFODGGSA-M
XLogP-5.85
TPSA240.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.14
LogP ≤ 5-5.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The IUPAC name of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (CID 53317223) is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.
What is the SMILES notation for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The canonical SMILES for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](CF)(OP(=O)(O)O)C(=O)O)C1.[Na+].
What is the InChIKey of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The InChIKey is OEQXOWGCWNPOLH-NDGFODGGSA-M. The full InChI is InChI=1S/C10H15FO14P2.Na/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19;/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22);/q;+1/p-1/t5-,6-,7+,10-;/m1./s1.
What are the key properties of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate has a molecular weight of 462.14 g/mol, XLogP of -5.85, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is sourced from PubChem (CID 53317223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).