sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C6H12NaO9P — CID 23716114

IUPACsodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=P([O-])(O)OC1OC(CO)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C6H13O9P.Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;/h2-10H,1H2,(H2,11,12,13);/q;+1/p-1
InChIKeyYSLVOZPKBHMBRV-UHFFFAOYSA-M
MW282.12 g/mol
LogP-6.73
Rot. Bonds3

About sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 23716114) has the molecular formula C6H12NaO9P and a molecular weight of 282.12 g/mol. Its IUPAC name is sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID23716114
Molecular FormulaC6H12NaO9P
Molecular Weight282.12 g/mol
Exact Mass282.01
IUPAC Namesodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=P([O-])(O)OC1OC(CO)C(O)C(O)C1O.[Na+]
InChIInChI=1S/C6H13O9P.Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;/h2-10H,1H2,(H2,11,12,13);/q;+1/p-1
InChIKeyYSLVOZPKBHMBRV-UHFFFAOYSA-M
XLogP-6.73
TPSA159.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 5-6.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
dipotassium;[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 135397146
dipotassium;[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 140567999
dipotassium;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 16760444
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
CID 20849130
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693

Frequently Asked Questions

What is the IUPAC name of sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 23716114) is sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is O=P([O-])(O)OC1OC(CO)C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is YSLVOZPKBHMBRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O9P.Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;/h2-10H,1H2,(H2,11,12,13);/q;+1/p-1.
What are the key properties of sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 282.12 g/mol, XLogP of -6.73, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 23716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).