sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C18H26NNaO16P+ — CID 23666380

IUPACsodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C18H26NO16P.Na/c20-5-9-11(21)14(24)16(26)18(33-9)35-36(30,34-8-3-1-7(2-4-8)19(28)29)31-6-10-12(22)13(23)15(25)17(27)32-10;/h1-4,9-18,20-27H,5-6H2;/q;+1/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18-,36?;/m1./s1
InChIKeyZBTRVKMQVBEABN-PMOVOOTMSA-N
MW566.36 g/mol
LogP-6.28
Rot. Bonds9

About sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 23666380) has the molecular formula C18H26NNaO16P+ and a molecular weight of 566.36 g/mol. Its IUPAC name is sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Namesodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID23666380
Molecular FormulaC18H26NNaO16P+
Molecular Weight566.36 g/mol
Exact Mass566.09
IUPAC Namesodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C18H26NO16P.Na/c20-5-9-11(21)14(24)16(26)18(33-9)35-36(30,34-8-3-1-7(2-4-8)19(28)29)31-6-10-12(22)13(23)15(25)17(27)32-10;/h1-4,9-18,20-27H,5-6H2;/q;+1/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18-,36?;/m1./s1
InChIKeyZBTRVKMQVBEABN-PMOVOOTMSA-N
XLogP-6.28
TPSA268.20 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 5-6.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate with MolForge

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Related Compounds

CID 131864701
CID 131864701
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
tris[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67063061
tris[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 70126079
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304

Frequently Asked Questions

What is the IUPAC name of sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 23666380) is sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is O=[N+]([O-])c1ccc(OP(=O)(OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.[Na+].
What is the InChIKey of sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is ZBTRVKMQVBEABN-PMOVOOTMSA-N. The full InChI is InChI=1S/C18H26NO16P.Na/c20-5-9-11(21)14(24)16(26)18(33-9)35-36(30,34-8-3-1-7(2-4-8)19(28)29)31-6-10-12(22)13(23)15(25)17(27)32-10;/h1-4,9-18,20-27H,5-6H2;/q;+1/t9-,10-,11+,12-,13+,14+,15+,16-,17+,18-,36?;/m1./s1.
What are the key properties of sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 566.36 g/mol, XLogP of -6.28, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 23666380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).