tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

C13H22Na4O17P2 — CID 10651276

IUPACtetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
SMILESCO[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H26O17P2.4Na/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21;;;;/h4-18H,2-3H2,1H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-;;;;/m1..../s1
InChIKeyWOIVQGVTIIGXCO-BOIOTFQFSA-J
MW604.21 g/mol
LogP-19.02
Rot. Bonds9

About tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (PubChem CID 10651276) has the molecular formula C13H22Na4O17P2 and a molecular weight of 604.21 g/mol. Its IUPAC name is tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

Compound Nametetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
PubChem CID10651276
Molecular FormulaC13H22Na4O17P2
Molecular Weight604.21 g/mol
Exact Mass603.99
IUPAC Nametetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
SMILESCO[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H26O17P2.4Na/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21;;;;/h4-18H,2-3H2,1H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-;;;;/m1..../s1
InChIKeyWOIVQGVTIIGXCO-BOIOTFQFSA-J
XLogP-19.02
TPSA282.91 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.21
LogP ≤ 5-19.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl phosphate
CID 86289748
[(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxido-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] phosphate
CID 155289494
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
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 23421199
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?
The IUPAC name of tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (CID 10651276) is tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.
What is the SMILES notation for tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?
The canonical SMILES for tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is CO[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?
The InChIKey is WOIVQGVTIIGXCO-BOIOTFQFSA-J. The full InChI is InChI=1S/C13H26O17P2.4Na/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21;;;;/h4-18H,2-3H2,1H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-;;;;/m1..../s1.
What are the key properties of tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?
tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 604.21 g/mol, XLogP of -19.02, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 10651276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).