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

C19H27N2O10P+2 — CID 132548376

IUPAC[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])OCOC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27N2O10P/c20-30-32(25,31-21)27-11-26-10-15-16(22)17(23)18(24)19(29-15)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-19,22-24H,10-11H2,20-21H3/q+2/t15-,16-,17+,18+,19+/m1/s1
InChIKeyAHNSMDOQZXWFRK-GFEQUFNTSA-N
MW474.40 g/mol
LogP-1.01
Rot. Bonds10

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

[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium (PubChem CID 132548376) has the molecular formula C19H27N2O10P+2 and a molecular weight of 474.40 g/mol. Its IUPAC name is [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium.

Molecular Properties

Compound Name[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
PubChem CID132548376
Molecular FormulaC19H27N2O10P+2
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(O[NH3+])OCOC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H27N2O10P/c20-30-32(25,31-21)27-11-26-10-15-16(22)17(23)18(24)19(29-15)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-19,22-24H,10-11H2,20-21H3/q+2/t15-,16-,17+,18+,19+/m1/s1
InChIKeyAHNSMDOQZXWFRK-GFEQUFNTSA-N
XLogP-1.01
TPSA188.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
CID 132548372
[(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
[(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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(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
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312

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]methoxymethoxy]phosphoryl]oxyazanium?
The IUPAC name of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium (CID 132548376) is [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium.
What is the SMILES notation for [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium?
The canonical SMILES for [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium is [NH3+]OP(=O)(O[NH3+])OCOC[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]methoxymethoxy]phosphoryl]oxyazanium?
The InChIKey is AHNSMDOQZXWFRK-GFEQUFNTSA-N. The full InChI is InChI=1S/C19H27N2O10P/c20-30-32(25,31-21)27-11-26-10-15-16(22)17(23)18(24)19(29-15)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-19,22-24H,10-11H2,20-21H3/q+2/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of [azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium?
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium has a molecular weight of 474.40 g/mol, XLogP of -1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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]methoxymethoxy]phosphoryl]oxyazanium is sourced from PubChem (CID 132548376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).