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

C6H10O12P2-4 — CID 25203530

IUPAC[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1
InChIKeyPELZSPZCXGTUMR-MBEOBJKWSA-J
MW336.08 g/mol
LogP-6.13
Rot. Bonds4

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

[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate (PubChem CID 25203530) has the molecular formula C6H10O12P2-4 and a molecular weight of 336.08 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
PubChem CID25203530
Molecular FormulaC6H10O12P2-4
Molecular Weight336.08 g/mol
Exact Mass335.97
IUPAC Name[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1
InChIKeyPELZSPZCXGTUMR-MBEOBJKWSA-J
XLogP-6.13
TPSA225.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 5-6.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
[(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
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
[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
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate?
The IUPAC name of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate (CID 25203530) is [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate is O=P([O-])([O-])OC1[C@@H](O)[C@@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate?
The InChIKey is PELZSPZCXGTUMR-MBEOBJKWSA-J. The full InChI is InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5?,6?/m1/s1.
What are the key properties of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate?
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate has a molecular weight of 336.08 g/mol, XLogP of -6.13, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 25203530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).