(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

C11H24N2O13P2 — CID 87919746

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H10N2O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h3-12H,1-2H2;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-;/m1./s1
InChIKeyOEJMOJLHCYBRSE-VFQQELCFSA-N
MW454.26 g/mol
LogP-4.70
Rot. Bonds9

About (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (PubChem CID 87919746) has the molecular formula C11H24N2O13P2 and a molecular weight of 454.26 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
PubChem CID87919746
Molecular FormulaC11H24N2O13P2
Molecular Weight454.26 g/mol
Exact Mass454.08
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C5H10N2O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h3-12H,1-2H2;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-;/m1./s1
InChIKeyOEJMOJLHCYBRSE-VFQQELCFSA-N
XLogP-4.70
TPSA274.49 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.26
LogP ≤ 5-4.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 173032370
disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
CID 21123000
1-imidazol-1-yl-2,3-dimethylbutan-2-ol
CID 114447498
1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
CID 139144958
1-(2,2,2-trifluoroethyl)imidazole
CID 13288518
1-imidazol-1-yl-3-methylbutan-2-ol
CID 22324700
2-imidazol-1-ylethanol
CID 159023310
5-[(2-carboxybenzo[g]indol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid;1-(carboxymethyl)benzo[g]indole-2-carboxylic acid;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
CID 161264385
3-[2,3-dihydroxypropyl(3-imidazol-1-ylpropyl)amino]propane-1,2-diol
CID 71321684
[2-imidazol-1-yl-1-(4-nitrooxybutanoyloxy)-1-phosphonoethyl]phosphonic acid
CID 10309726
1-imidazol-1-yl-3-methyl-2-phenylbutan-2-ol
CID 178019209
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (CID 87919746) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
The InChIKey is OEJMOJLHCYBRSE-VFQQELCFSA-N. The full InChI is InChI=1S/C6H14O6.C5H10N2O7P2/c7-1-3(9)5(11)6(12)4(10)2-8;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h3-12H,1-2H2;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-;/m1./s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid has a molecular weight of 454.26 g/mol, XLogP of -4.70, 9 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 87919746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).