sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate

C6H12NaO8P — CID 171320787

IUPACsodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
SMILESO=P([O-])(O)OCC1OC(O)CC(O)C1O.[Na+]
InChIInChI=1S/C6H13O8P.Na/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12;/h3-9H,1-2H2,(H2,10,11,12);/q;+1/p-1
InChIKeyRZNMXNQOTKUJPK-UHFFFAOYSA-M
MW266.12 g/mol
LogP-5.70
Rot. Bonds3

About sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate

sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate (PubChem CID 171320787) has the molecular formula C6H12NaO8P and a molecular weight of 266.12 g/mol. Its IUPAC name is sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
PubChem CID171320787
Molecular FormulaC6H12NaO8P
Molecular Weight266.12 g/mol
Exact Mass266.02
IUPAC Namesodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
SMILESO=P([O-])(O)OCC1OC(O)CC(O)C1O.[Na+]
InChIInChI=1S/C6H13O8P.Na/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12;/h3-9H,1-2H2,(H2,10,11,12);/q;+1/p-1
InChIKeyRZNMXNQOTKUJPK-UHFFFAOYSA-M
XLogP-5.70
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 5-5.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 90476501
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163144822
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate
CID 158200555
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218

Frequently Asked Questions

What is the IUPAC name of sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The IUPAC name of sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate (CID 171320787) is sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate.
What is the SMILES notation for sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The canonical SMILES for sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate is O=P([O-])(O)OCC1OC(O)CC(O)C1O.[Na+].
What is the InChIKey of sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
The InChIKey is RZNMXNQOTKUJPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O8P.Na/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12;/h3-9H,1-2H2,(H2,10,11,12);/q;+1/p-1.
What are the key properties of sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate?
sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate has a molecular weight of 266.12 g/mol, XLogP of -5.70, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate is sourced from PubChem (CID 171320787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).