[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate

C6H16O18P4 — CID 11762822

IUPAC[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4-,5+,6+/m1/s1
InChIKeyMRVYFOANPDTYBY-SHFUYGGZSA-N
MW500.07 g/mol
LogP-3.37
Rot. Bonds8

About [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate

[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 11762822) has the molecular formula C6H16O18P4 and a molecular weight of 500.07 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID11762822
Molecular FormulaC6H16O18P4
Molecular Weight500.07 g/mol
Exact Mass499.93
IUPAC Name[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4-,5+,6+/m1/s1
InChIKeyMRVYFOANPDTYBY-SHFUYGGZSA-N
XLogP-3.37
TPSA307.50 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 5-3.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
CID 102602068
tetrasodium;[2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 53394554
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate (CID 11762822) is [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is MRVYFOANPDTYBY-SHFUYGGZSA-N. The full InChI is InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(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,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate?
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 500.07 g/mol, XLogP of -3.37, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 11762822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).