azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate

C10H24NO9P — CID 118712214

IUPACazanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCCOP(C)(=O)[O-])[C@H]1O.[NH4+]
InChIInChI=1S/C10H21O9P.H3N/c1-16-10-8(13)9(7(12)6(5-11)19-10)17-3-4-18-20(2,14)15;/h6-13H,3-5H2,1-2H3,(H,14,15);1H3/t6-,7+,8-,9+,10-;/m1./s1
InChIKeyVKKWCDZEBHGVAS-ACVTYYADSA-N
MW333.27 g/mol
LogP-1.97
Rot. Bonds7

About azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate

azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate (PubChem CID 118712214) has the molecular formula C10H24NO9P and a molecular weight of 333.27 g/mol. Its IUPAC name is azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate.

Molecular Properties

Compound Nameazanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate
PubChem CID118712214
Molecular FormulaC10H24NO9P
Molecular Weight333.27 g/mol
Exact Mass333.12
IUPAC Nameazanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCCOP(C)(=O)[O-])[C@H]1O.[NH4+]
InChIInChI=1S/C10H21O9P.H3N/c1-16-10-8(13)9(7(12)6(5-11)19-10)17-3-4-18-20(2,14)15;/h6-13H,3-5H2,1-2H3,(H,14,15);1H3/t6-,7+,8-,9+,10-;/m1./s1
InChIKeyVKKWCDZEBHGVAS-ACVTYYADSA-N
XLogP-1.97
TPSA174.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245

Frequently Asked Questions

What is the IUPAC name of azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate?
The IUPAC name of azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate (CID 118712214) is azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate.
What is the SMILES notation for azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate?
The canonical SMILES for azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCCOP(C)(=O)[O-])[C@H]1O.[NH4+].
What is the InChIKey of azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate?
The InChIKey is VKKWCDZEBHGVAS-ACVTYYADSA-N. The full InChI is InChI=1S/C10H21O9P.H3N/c1-16-10-8(13)9(7(12)6(5-11)19-10)17-3-4-18-20(2,14)15;/h6-13H,3-5H2,1-2H3,(H,14,15);1H3/t6-,7+,8-,9+,10-;/m1./s1.
What are the key properties of azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate?
azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate has a molecular weight of 333.27 g/mol, XLogP of -1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate is sourced from PubChem (CID 118712214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).