[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium

C18H25N2O9P+2 — CID 132548374

IUPAC[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25N2O9P/c19-28-30(24,29-20)25-10-14-15(21)16(22)17(23)18(27-14)26-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,21-23H,10H2,19-20H3/q+2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyAIOFNAYVKBQJII-ZBRFXRBCSA-N
MW444.38 g/mol
LogP-0.99
Rot. Bonds8

About [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium

[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium (PubChem CID 132548374) has the molecular formula C18H25N2O9P+2 and a molecular weight of 444.38 g/mol. Its IUPAC name is [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium.

Molecular Properties

Compound Name[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
PubChem CID132548374
Molecular FormulaC18H25N2O9P+2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H25N2O9P/c19-28-30(24,29-20)25-10-14-15(21)16(22)17(23)18(27-14)26-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,21-23H,10H2,19-20H3/q+2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyAIOFNAYVKBQJII-ZBRFXRBCSA-N
XLogP-0.99
TPSA179.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
CID 132548376
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
CID 132548372
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 102515083
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 143849707
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
CID 174639787
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
diphenyl [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl phosphate
CID 20688928
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433

Frequently Asked Questions

What is the IUPAC name of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium?
The IUPAC name of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium (CID 132548374) is [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium.
What is the SMILES notation for [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium?
The canonical SMILES for [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium is [NH3+]OP(=O)(O[NH3+])OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium?
The InChIKey is AIOFNAYVKBQJII-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H25N2O9P/c19-28-30(24,29-20)25-10-14-15(21)16(22)17(23)18(27-14)26-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,21-23H,10H2,19-20H3/q+2/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium?
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium has a molecular weight of 444.38 g/mol, XLogP of -0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium is sourced from PubChem (CID 132548374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).