[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C6H11O9P-2 — CID 59824613

IUPAC[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5?,6?/m0/s1
InChIKeyINAPMGSXUVUWAF-OZBVZQMNSA-L
MW258.12 g/mol
LogP-4.98
Rot. Bonds2

About [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 59824613) has the molecular formula C6H11O9P-2 and a molecular weight of 258.12 g/mol. Its IUPAC name is [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
PubChem CID59824613
Molecular FormulaC6H11O9P-2
Molecular Weight258.12 g/mol
Exact Mass258.02
IUPAC Name[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5?,6?/m0/s1
InChIKeyINAPMGSXUVUWAF-OZBVZQMNSA-L
XLogP-4.98
TPSA173.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 5-4.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
[(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[oxido-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxycyclohexyl] phosphate
CID 53262351
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272
tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
CID 16744196
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
CID 75660880
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
CID 23249298
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The IUPAC name of [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 59824613) is [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.
What is the SMILES notation for [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The canonical SMILES for [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is O=P([O-])([O-])OC1C(O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The InChIKey is INAPMGSXUVUWAF-OZBVZQMNSA-L. The full InChI is InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5?,6?/m0/s1.
What are the key properties of [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 258.12 g/mol, XLogP of -4.98, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 59824613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).