[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium

C9H21NO11P+ — CID 140689894

IUPAC[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(OC[C@@H](O)CO)OC1[C@H](O)C(O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H21NO11P/c10-21-22(18,19-2-3(12)1-11)20-9-7(16)5(14)4(13)6(15)8(9)17/h3-9,11-17H,1-2H2,10H3/q+1/t3-,4?,5+,6?,7+,8+,9?,22?/m0/s1
InChIKeyUGHXBZDOTKLFMV-GLTUGJEHSA-N
MW350.24 g/mol
LogP-5.16
Rot. Bonds7

About [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium

[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium (PubChem CID 140689894) has the molecular formula C9H21NO11P+ and a molecular weight of 350.24 g/mol. Its IUPAC name is [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium.

Molecular Properties

Compound Name[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium
PubChem CID140689894
Molecular FormulaC9H21NO11P+
Molecular Weight350.24 g/mol
Exact Mass350.08
IUPAC Name[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium
SMILES[NH3+]OP(=O)(OC[C@@H](O)CO)OC1[C@H](O)C(O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H21NO11P/c10-21-22(18,19-2-3(12)1-11)20-9-7(16)5(14)4(13)6(15)8(9)17/h3-9,11-17H,1-2H2,10H3/q+1/t3-,4?,5+,6?,7+,8+,9?,22?/m0/s1
InChIKeyUGHXBZDOTKLFMV-GLTUGJEHSA-N
XLogP-5.16
TPSA214.01 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500350.24
LogP ≤ 5-5.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

[(2R)-2,3-dihydroxypropyl] diethyl phosphate
CID 101018748
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
2,3-dihydroxypropyl [(2S,3S,5R,6S)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl] hydrogen phosphate
CID 91268485
[(1S,2R,3S,4R,5R,6S)-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl] (2S)-2,6-diaminohexanoate
CID 67907563
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
CID 175855975
CID 175855975
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 91854803

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium?
The IUPAC name of [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium (CID 140689894) is [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium.
What is the SMILES notation for [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium?
The canonical SMILES for [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium is [NH3+]OP(=O)(OC[C@@H](O)CO)OC1[C@H](O)C(O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium?
The InChIKey is UGHXBZDOTKLFMV-GLTUGJEHSA-N. The full InChI is InChI=1S/C9H21NO11P/c10-21-22(18,19-2-3(12)1-11)20-9-7(16)5(14)4(13)6(15)8(9)17/h3-9,11-17H,1-2H2,10H3/q+1/t3-,4?,5+,6?,7+,8+,9?,22?/m0/s1.
What are the key properties of [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium?
[[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium has a molecular weight of 350.24 g/mol, XLogP of -5.16, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2,3-dihydroxypropoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyazanium is sourced from PubChem (CID 140689894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).