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

C11H21NaO15P2 — CID 139597634

IUPACsodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P([O-])(OC1OC(CO)C(O)C(O)C1O)OP(=O)(O)OCC1OCC(O)C1O.[Na+]
InChIInChI=1S/C11H22O15P2.Na/c12-1-5-8(15)9(16)10(17)11(24-5)25-28(20,21)26-27(18,19)23-3-6-7(14)4(13)2-22-6;/h4-17H,1-3H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyWHQXOYHAMXGYBS-UHFFFAOYSA-M
MW478.21 g/mol
LogP-7.47
Rot. Bonds8

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

sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 139597634) has the molecular formula C11H21NaO15P2 and a molecular weight of 478.21 g/mol. Its IUPAC name is sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Namesodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID139597634
Molecular FormulaC11H21NaO15P2
Molecular Weight478.21 g/mol
Exact Mass478.03
IUPAC Namesodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=P([O-])(OC1OC(CO)C(O)C(O)C1O)OP(=O)(O)OCC1OCC(O)C1O.[Na+]
InChIInChI=1S/C11H22O15P2.Na/c12-1-5-8(15)9(16)10(17)11(24-5)25-28(20,21)26-27(18,19)23-3-6-7(14)4(13)2-22-6;/h4-17H,1-3H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyWHQXOYHAMXGYBS-UHFFFAOYSA-M
XLogP-7.47
TPSA244.96 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.21
LogP ≤ 5-7.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-2-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59163159
sodium [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 23716114
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
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
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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 156618751

Frequently Asked Questions

What is the IUPAC name of sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 139597634) is sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is O=P([O-])(OC1OC(CO)C(O)C(O)C1O)OP(=O)(O)OCC1OCC(O)C1O.[Na+].
What is the InChIKey of sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is WHQXOYHAMXGYBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O15P2.Na/c12-1-5-8(15)9(16)10(17)11(24-5)25-28(20,21)26-27(18,19)23-3-6-7(14)4(13)2-22-6;/h4-17H,1-3H2,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 478.21 g/mol, XLogP of -7.47, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 139597634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).