(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate

C8H12O11P-3 — CID 91825728

IUPAC(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1
InChIInChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1
InChIKeyIZZNRKJLBIYBJN-HXUQBWEZSA-K
MW315.15 g/mol
LogP-5.86
Rot. Bonds5

About (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate

(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate (PubChem CID 91825728) has the molecular formula C8H12O11P-3 and a molecular weight of 315.15 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate
PubChem CID91825728
Molecular FormulaC8H12O11P-3
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1
InChIInChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1
InChIKeyIZZNRKJLBIYBJN-HXUQBWEZSA-K
XLogP-5.86
TPSA202.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.15
LogP ≤ 5-5.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate?
The IUPAC name of (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate (CID 91825728) is (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate.
What is the SMILES notation for (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate?
The canonical SMILES for (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate is O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1.
What is the InChIKey of (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate?
The InChIKey is IZZNRKJLBIYBJN-HXUQBWEZSA-K. The full InChI is InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1.
What are the key properties of (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate?
(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate has a molecular weight of 315.15 g/mol, XLogP of -5.86, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 91825728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).