(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid

C6H11O9P — CID 68668798

IUPAC(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](C(O)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11O9P/c7-1-2(8)4(6(11)16(12,13)14)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H2,12,13,14)/t1-,2+,3?,4+,6?/m1/s1
InChIKeyZWJBVQIBODPGEF-KPUAVOKJSA-N
MW258.12 g/mol
LogP-2.94
Rot. Bonds3

About (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid

(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid (PubChem CID 68668798) has the molecular formula C6H11O9P and a molecular weight of 258.12 g/mol. Its IUPAC name is (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid
PubChem CID68668798
Molecular FormulaC6H11O9P
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](C(O)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11O9P/c7-1-2(8)4(6(11)16(12,13)14)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H2,12,13,14)/t1-,2+,3?,4+,6?/m1/s1
InChIKeyZWJBVQIBODPGEF-KPUAVOKJSA-N
XLogP-2.94
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.12
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid (CID 68668798) is (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid is O=C(O)C1O[C@H](C(O)P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid?
The InChIKey is ZWJBVQIBODPGEF-KPUAVOKJSA-N. The full InChI is InChI=1S/C6H11O9P/c7-1-2(8)4(6(11)16(12,13)14)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H2,12,13,14)/t1-,2+,3?,4+,6?/m1/s1.
What are the key properties of (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid?
(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid has a molecular weight of 258.12 g/mol, XLogP of -2.94, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 68668798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).