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

C10H15FO14P2 — CID 5289393

IUPAC(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
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
InChIInChI=1S/C10H15FO14P2/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)/t5-,6-,7+,10+/m1/s1
InChIKeyHTMVUWTXBMZROV-JQCUSGDOSA-N
MW440.16 g/mol
LogP-1.52
Rot. Bonds9

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

(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 5289393) has the molecular formula C10H15FO14P2 and a molecular weight of 440.16 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID5289393
Molecular FormulaC10H15FO14P2
Molecular Weight440.16 g/mol
Exact Mass439.99
IUPAC Name(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
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
InChIInChI=1S/C10H15FO14P2/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)/t5-,6-,7+,10+/m1/s1
InChIKeyHTMVUWTXBMZROV-JQCUSGDOSA-N
XLogP-1.52
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (CID 5289393) is (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid 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.
What is the InChIKey of (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is HTMVUWTXBMZROV-JQCUSGDOSA-N. The full InChI is InChI=1S/C10H15FO14P2/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)/t5-,6-,7+,10+/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 440.16 g/mol, XLogP of -1.52, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1R)-1-carboxy-2-fluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 5289393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).