[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate

C6H18O24P6 — CID 53379839

IUPAC[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H18O24P6/c7-1-2(8)4(26-32(12,13)14)6(28-36(23,24)30-34(18,19)20)5(3(1)25-31(9,10)11)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4?,5-,6-/m1/s1
InChIKeyJGEQJFFSPDCEPT-BVHOKVJESA-N
MW660.03 g/mol
LogP-3.13
Rot. Bonds12

About [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate

[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate (PubChem CID 53379839) has the molecular formula C6H18O24P6 and a molecular weight of 660.03 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
PubChem CID53379839
Molecular FormulaC6H18O24P6
Molecular Weight660.03 g/mol
Exact Mass659.86
IUPAC Name[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H18O24P6/c7-1-2(8)4(26-32(12,13)14)6(28-36(23,24)30-34(18,19)20)5(3(1)25-31(9,10)11)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4?,5-,6-/m1/s1
InChIKeyJGEQJFFSPDCEPT-BVHOKVJESA-N
XLogP-3.13
TPSA400.56 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.03
LogP ≤ 5-3.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
[(1S,2R,3S,4R,5R,6S)-2-hydroxy-4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 122389780
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate?
The IUPAC name of [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate (CID 53379839) is [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate?
The canonical SMILES for [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate is O=P(O)(O)OC1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate?
The InChIKey is JGEQJFFSPDCEPT-BVHOKVJESA-N. The full InChI is InChI=1S/C6H18O24P6/c7-1-2(8)4(26-32(12,13)14)6(28-36(23,24)30-34(18,19)20)5(3(1)25-31(9,10)11)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4?,5-,6-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate?
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate has a molecular weight of 660.03 g/mol, XLogP of -3.13, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate is sourced from PubChem (CID 53379839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).