phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal

C6H16O11P2 — CID 174934677

IUPACphosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal
SMILESO=CC(O)C(O)C(O)CO.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C5H10O5.CH6O6P2/c6-1-3(8)5(10)4(9)2-7;2-8(3,4)1-9(5,6)7/h1,3-5,7-10H,2H2;1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyFILUQOGZVXJSNI-UHFFFAOYSA-N
MW326.13 g/mol
LogP-3.44
Rot. Bonds6

About phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal

phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal (PubChem CID 174934677) has the molecular formula C6H16O11P2 and a molecular weight of 326.13 g/mol. Its IUPAC name is phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Namephosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal
PubChem CID174934677
Molecular FormulaC6H16O11P2
Molecular Weight326.13 g/mol
Exact Mass326.02
IUPAC Namephosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal
SMILESO=CC(O)C(O)C(O)CO.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C5H10O5.CH6O6P2/c6-1-3(8)5(10)4(9)2-7;2-8(3,4)1-9(5,6)7/h1,3-5,7-10H,2H2;1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyFILUQOGZVXJSNI-UHFFFAOYSA-N
XLogP-3.44
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.13
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969

Frequently Asked Questions

What is the IUPAC name of phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal?
The IUPAC name of phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal (CID 174934677) is phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal is O=CC(O)C(O)C(O)CO.O=P(O)(O)CP(=O)(O)O.
What is the InChIKey of phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal?
The InChIKey is FILUQOGZVXJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5.CH6O6P2/c6-1-3(8)5(10)4(9)2-7;2-8(3,4)1-9(5,6)7/h1,3-5,7-10H,2H2;1H2,(H2,2,3,4)(H2,5,6,7).
What are the key properties of phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal?
phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal has a molecular weight of 326.13 g/mol, XLogP of -3.44, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174934677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).