disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C14H19NNa2O14P2 — CID 53428451

IUPACdisodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESCc1ncc(COP(=O)([O-])OP(=O)([O-])OC2OC(CO)C(O)C(O)C2O)c(C=O)c1O.[Na+].[Na+]
InChIInChI=1S/C14H21NO14P2.2Na/c1-6-10(18)8(3-16)7(2-15-6)5-26-30(22,23)29-31(24,25)28-14-13(21)12(20)11(19)9(4-17)27-14;;/h2-3,9,11-14,17-21H,4-5H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyDBXOOCKABATHSN-UHFFFAOYSA-L
MW533.23 g/mol
LogP-8.80
Rot. Bonds9

About disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 53428451) has the molecular formula C14H19NNa2O14P2 and a molecular weight of 533.23 g/mol. Its IUPAC name is disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID53428451
Molecular FormulaC14H19NNa2O14P2
Molecular Weight533.23 g/mol
Exact Mass533.01
IUPAC Namedisodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESCc1ncc(COP(=O)([O-])OP(=O)([O-])OC2OC(CO)C(O)C(O)C2O)c(C=O)c1O.[Na+].[Na+]
InChIInChI=1S/C14H21NO14P2.2Na/c1-6-10(18)8(3-16)7(2-15-6)5-26-30(22,23)29-31(24,25)28-14-13(21)12(20)11(19)9(4-17)27-14;;/h2-3,9,11-14,17-21H,4-5H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyDBXOOCKABATHSN-UHFFFAOYSA-L
XLogP-8.80
TPSA248.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.23
LogP ≤ 5-8.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridine-4-carbaldehyde
CID 18762508
5-(hydroxymethyl)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridine-4-carbaldehyde
CID 87258244
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
[oxido-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 50909868

Frequently Asked Questions

What is the IUPAC name of disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 53428451) is disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is Cc1ncc(COP(=O)([O-])OP(=O)([O-])OC2OC(CO)C(O)C(O)C2O)c(C=O)c1O.[Na+].[Na+].
What is the InChIKey of disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is DBXOOCKABATHSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H21NO14P2.2Na/c1-6-10(18)8(3-16)7(2-15-6)5-26-30(22,23)29-31(24,25)28-14-13(21)12(20)11(19)9(4-17)27-14;;/h2-3,9,11-14,17-21H,4-5H2,1H3,(H,22,23)(H,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 533.23 g/mol, XLogP of -8.80, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 53428451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).