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

C10H13F2NaO14P2 — CID 53322470

IUPACsodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-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@](OP(=O)(O)O)(C(=O)O)C(F)F)C1.[Na+]
InChIInChI=1S/C10H14F2O14P2.Na/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20;/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1/p-1/t4-,5-,6+,10-;/m1./s1
InChIKeyPHSVUZRDRYORKA-QIMFZATRSA-M
MW480.13 g/mol
LogP-5.55
Rot. Bonds9

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

sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (PubChem CID 53322470) has the molecular formula C10H13F2NaO14P2 and a molecular weight of 480.13 g/mol. Its IUPAC name is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
PubChem CID53322470
Molecular FormulaC10H13F2NaO14P2
Molecular Weight480.13 g/mol
Exact Mass479.96
IUPAC Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-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@](OP(=O)(O)O)(C(=O)O)C(F)F)C1.[Na+]
InChIInChI=1S/C10H14F2O14P2.Na/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20;/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1/p-1/t4-,5-,6+,10-;/m1./s1
InChIKeyPHSVUZRDRYORKA-QIMFZATRSA-M
XLogP-5.55
TPSA240.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.13
LogP ≤ 5-5.55
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-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The IUPAC name of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (CID 53322470) is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.
What is the SMILES notation for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The canonical SMILES for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-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@](OP(=O)(O)O)(C(=O)O)C(F)F)C1.[Na+].
What is the InChIKey of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The InChIKey is PHSVUZRDRYORKA-QIMFZATRSA-M. The full InChI is InChI=1S/C10H14F2O14P2.Na/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20;/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1/p-1/t4-,5-,6+,10-;/m1./s1.
What are the key properties of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate has a molecular weight of 480.13 g/mol, XLogP of -5.55, 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-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is sourced from PubChem (CID 53322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).