(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid

C6H15O10P — CID 159752699

IUPAC(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
SMILESO=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.O=P(O)(O)O
InChIInChI=1S/C6H12O6.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h1,3-6,8-12H,2H2;(H3,1,2,3,4)/t3-,4+,5+,6-;/m1./s1
InChIKeyNDVRKEKNSBMTAX-OLALXQGDSA-N
MW278.15 g/mol
LogP-4.31
Rot. Bonds5

About (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid

(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid (PubChem CID 159752699) has the molecular formula C6H15O10P and a molecular weight of 278.15 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
PubChem CID159752699
Molecular FormulaC6H15O10P
Molecular Weight278.15 g/mol
Exact Mass278.04
IUPAC Name(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
SMILESO=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.O=P(O)(O)O
InChIInChI=1S/C6H12O6.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h1,3-6,8-12H,2H2;(H3,1,2,3,4)/t3-,4+,5+,6-;/m1./s1
InChIKeyNDVRKEKNSBMTAX-OLALXQGDSA-N
XLogP-4.31
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.15
LogP ≤ 5-4.31
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,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
(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
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?
The IUPAC name of (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid (CID 159752699) is (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid.
What is the SMILES notation for (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?
The canonical SMILES for (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid is O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.O=P(O)(O)O.
What is the InChIKey of (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?
The InChIKey is NDVRKEKNSBMTAX-OLALXQGDSA-N. The full InChI is InChI=1S/C6H12O6.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h1,3-6,8-12H,2H2;(H3,1,2,3,4)/t3-,4+,5+,6-;/m1./s1.
What are the key properties of (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid has a molecular weight of 278.15 g/mol, XLogP of -4.31, 5 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid is sourced from PubChem (CID 159752699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).