diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate

C18H23N2O9P — CID 132548375

IUPACdiamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
SMILESNOP(=O)(ON)OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23N2O9P/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,10,19-20H2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyWOXCDDKBNNPVSX-ZBRFXRBCSA-N
MW442.36 g/mol
LogP0.45
Rot. Bonds8

About diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate

diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate (PubChem CID 132548375) has the molecular formula C18H23N2O9P and a molecular weight of 442.36 g/mol. Its IUPAC name is diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate.

Molecular Properties

Compound Namediamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
PubChem CID132548375
Molecular FormulaC18H23N2O9P
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Namediamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
SMILESNOP(=O)(ON)OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23N2O9P/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,10,19-20H2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyWOXCDDKBNNPVSX-ZBRFXRBCSA-N
XLogP0.45
TPSA175.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate 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
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
CID 132548376
[(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
[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
CID 132548372
(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 diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate?
The IUPAC name of diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate (CID 132548375) is diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate.
What is the SMILES notation for diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate?
The canonical SMILES for diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate is NOP(=O)(ON)OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate?
The InChIKey is WOXCDDKBNNPVSX-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H23N2O9P/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,10,19-20H2/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate?
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate has a molecular weight of 442.36 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate is sourced from PubChem (CID 132548375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).