pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate

C5H13Na5O14P3+5 — CID 175807194

IUPACpentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C(OP(=O)(O)OP(=O)(O)O)O[C@H](CO)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13O14P3.5Na/c6-1-2-3(7)4(17-20(8,9)10)5(16-2)18-22(14,15)19-21(11,12)13;;;;;/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/t2-,3-,4-,5?;;;;;/m1...../s1
InChIKeyQNDCGDAGCDIPSD-HDIGAGTBSA-N
MW505.02 g/mol
LogP-17.21
Rot. Bonds7

About pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate

pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate (PubChem CID 175807194) has the molecular formula C5H13Na5O14P3+5 and a molecular weight of 505.02 g/mol. Its IUPAC name is pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Namepentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
PubChem CID175807194
Molecular FormulaC5H13Na5O14P3+5
Molecular Weight505.02 g/mol
Exact Mass504.90
IUPAC Namepentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C(OP(=O)(O)OP(=O)(O)O)O[C@H](CO)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13O14P3.5Na/c6-1-2-3(7)4(17-20(8,9)10)5(16-2)18-22(14,15)19-21(11,12)13;;;;;/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/t2-,3-,4-,5?;;;;;/m1...../s1
InChIKeyQNDCGDAGCDIPSD-HDIGAGTBSA-N
XLogP-17.21
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 5-17.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 69108412
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480
[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 146017842
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate
CID 90657367
[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
[(2S,3R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58860456

Frequently Asked Questions

What is the IUPAC name of pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate?
The IUPAC name of pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate (CID 175807194) is pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate.
What is the SMILES notation for pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate?
The canonical SMILES for pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate is O=P(O)(O)O[C@H]1C(OP(=O)(O)OP(=O)(O)O)O[C@H](CO)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate?
The InChIKey is QNDCGDAGCDIPSD-HDIGAGTBSA-N. The full InChI is InChI=1S/C5H13O14P3.5Na/c6-1-2-3(7)4(17-20(8,9)10)5(16-2)18-22(14,15)19-21(11,12)13;;;;;/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/t2-,3-,4-,5?;;;;;/m1...../s1.
What are the key properties of pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate?
pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate has a molecular weight of 505.02 g/mol, XLogP of -17.21, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 175807194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).