[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium

C18H25N2O9P+2 — CID 132548372

IUPAC[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])O[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc(-c3ccccc3)cc2)O[C@@H]1CO
InChIInChI=1S/C18H25N2O9P/c19-28-30(24,29-20)27-17-14(10-21)26-18(16(23)15(17)22)25-13-8-6-12(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
InChIKeyDODAQHYDYTXGLA-SFFUCWETSA-N
MW444.38 g/mol
LogP-0.99
Rot. Bonds8

About [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium

[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium (PubChem CID 132548372) has the molecular formula C18H25N2O9P+2 and a molecular weight of 444.38 g/mol. Its IUPAC name is [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium.

Molecular Properties

Compound Name[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
PubChem CID132548372
Molecular FormulaC18H25N2O9P+2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])O[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc(-c3ccccc3)cc2)O[C@@H]1CO
InChIInChI=1S/C18H25N2O9P/c19-28-30(24,29-20)27-17-14(10-21)26-18(16(23)15(17)22)25-13-8-6-12(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
InChIKeyDODAQHYDYTXGLA-SFFUCWETSA-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]methoxy]phosphoryl]oxyazanium
CID 132548374
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
CID 132548376
(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
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940

Frequently Asked Questions

What is the IUPAC name of [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium?
The IUPAC name of [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium (CID 132548372) is [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium.
What is the SMILES notation for [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium?
The canonical SMILES for [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium is [NH3+]OP(=O)(O[NH3+])O[C@H]1[C@H](O)[C@H](O)[C@@H](Oc2ccc(-c3ccccc3)cc2)O[C@@H]1CO.
What is the InChIKey of [azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium?
The InChIKey is DODAQHYDYTXGLA-SFFUCWETSA-N. The full InChI is InChI=1S/C18H25N2O9P/c19-28-30(24,29-20)27-17-14(10-21)26-18(16(23)15(17)22)25-13-8-6-12(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,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium?
[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]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,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium is sourced from PubChem (CID 132548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).