[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid

C9H17O11P — CID 175427196

IUPAC[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid
SMILESO=C(C(O)C(O)CO)C1O[C@@](CO)(P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17O11P/c10-1-3(12)4(13)5(14)7-6(15)8(16)9(2-11,20-7)21(17,18)19/h3-4,6-8,10-13,15-16H,1-2H2,(H2,17,18,19)/t3?,4?,6-,7?,8-,9-/m0/s1
InChIKeyYYRYTYXKESRYAG-AHFFAZHUSA-N
MW332.20 g/mol
LogP-4.74
Rot. Bonds6

About [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid

[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid (PubChem CID 175427196) has the molecular formula C9H17O11P and a molecular weight of 332.20 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid
PubChem CID175427196
Molecular FormulaC9H17O11P
Molecular Weight332.20 g/mol
Exact Mass332.05
IUPAC Name[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid
SMILESO=C(C(O)C(O)CO)C1O[C@@](CO)(P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17O11P/c10-1-3(12)4(13)5(14)7-6(15)8(16)9(2-11,20-7)21(17,18)19/h3-4,6-8,10-13,15-16H,1-2H2,(H2,17,18,19)/t3?,4?,6-,7?,8-,9-/m0/s1
InChIKeyYYRYTYXKESRYAG-AHFFAZHUSA-N
XLogP-4.74
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.20
LogP ≤ 5-4.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
CID 54741820
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(2R,3R,4R)-1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629032
dipotassium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid
CID 173294441
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
(3S,4R,5R)-1-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
CID 67559198
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235326
phosphoric acid;(2R,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid
CID 87191491
2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid;sulfuric acid
CID 174408519

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid?
The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid (CID 175427196) is [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid is O=C(C(O)C(O)CO)C1O[C@@](CO)(P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid?
The InChIKey is YYRYTYXKESRYAG-AHFFAZHUSA-N. The full InChI is InChI=1S/C9H17O11P/c10-1-3(12)4(13)5(14)7-6(15)8(16)9(2-11,20-7)21(17,18)19/h3-4,6-8,10-13,15-16H,1-2H2,(H2,17,18,19)/t3?,4?,6-,7?,8-,9-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid?
[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid has a molecular weight of 332.20 g/mol, XLogP of -4.74, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2,3,4-trihydroxybutanoyl)oxolan-2-yl]phosphonic acid is sourced from PubChem (CID 175427196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).