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

C10H15NaO13P2 — CID 53318522

IUPACsodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
SMILESC[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O.[Na+]
InChIInChI=1S/C10H16O13P2.Na/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21;/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21);/q;+1/p-1/t5-,6-,7+,10+;/m1./s1
InChIKeyUWCJBFWMEUUSAP-OFVDGKJZSA-M
MW428.16 g/mol
LogP-5.73
Rot. Bonds7

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

sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (PubChem CID 53318522) has the molecular formula C10H15NaO13P2 and a molecular weight of 428.16 g/mol. Its IUPAC name is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
PubChem CID53318522
Molecular FormulaC10H15NaO13P2
Molecular Weight428.16 g/mol
Exact Mass427.99
IUPAC Namesodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
SMILESC[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O.[Na+]
InChIInChI=1S/C10H16O13P2.Na/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21;/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21);/q;+1/p-1/t5-,6-,7+,10+;/m1./s1
InChIKeyUWCJBFWMEUUSAP-OFVDGKJZSA-M
XLogP-5.73
TPSA231.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 5-5.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The IUPAC name of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate (CID 53318522) is sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate.
What is the SMILES notation for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The canonical SMILES for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is C[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
The InChIKey is UWCJBFWMEUUSAP-OFVDGKJZSA-M. The full InChI is InChI=1S/C10H16O13P2.Na/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21;/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21);/q;+1/p-1/t5-,6-,7+,10+;/m1./s1.
What are the key properties of sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate?
sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate has a molecular weight of 428.16 g/mol, XLogP of -5.73, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate is sourced from PubChem (CID 53318522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).