cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate

C30H68N4O13P2 — CID 162516868

IUPACcyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate
SMILESO.O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1
InChIKeyDMUBREKUECBHKK-KMWDTYPGSA-N
MW754.84 g/mol
LogP-4.10
Rot. Bonds5

About cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate

cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate (PubChem CID 162516868) has the molecular formula C30H68N4O13P2 and a molecular weight of 754.84 g/mol. Its IUPAC name is cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate.

Molecular Properties

Compound Namecyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate
PubChem CID162516868
Molecular FormulaC30H68N4O13P2
Molecular Weight754.84 g/mol
Exact Mass754.43
IUPAC Namecyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate
SMILESO.O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1
InChIKeyDMUBREKUECBHKK-KMWDTYPGSA-N
XLogP-4.10
TPSA356.82 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 5-4.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
dipotassium;[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 135397146
dipotassium;[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 140567999
dipotassium;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 16760444
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate?
The IUPAC name of cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate (CID 162516868) is cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate.
What is the SMILES notation for cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate?
The canonical SMILES for cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate is O.O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate?
The InChIKey is DMUBREKUECBHKK-KMWDTYPGSA-N. The full InChI is InChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1.
What are the key properties of cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate?
cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate has a molecular weight of 754.84 g/mol, XLogP of -4.10, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate;hydrate is sourced from PubChem (CID 162516868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).