(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate

C6H16O18P4 — CID 477

IUPAC(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
SMILESO=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZAWIXNGTTZTBKV-UHFFFAOYSA-N
MW500.07 g/mol
LogP-3.37
Rot. Bonds8

About (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate (PubChem CID 477) has the molecular formula C6H16O18P4 and a molecular weight of 500.07 g/mol. Its IUPAC name is (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
PubChem CID477
Molecular FormulaC6H16O18P4
Molecular Weight500.07 g/mol
Exact Mass499.93
IUPAC Name(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
SMILESO=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZAWIXNGTTZTBKV-UHFFFAOYSA-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'}

Analyze (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen 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

[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
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
(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
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate
CID 21276942

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate?
The IUPAC name of (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate (CID 477) is (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate?
The canonical SMILES for (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate is O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O.
What is the InChIKey of (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate?
The InChIKey is ZAWIXNGTTZTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate?
(2,5-dihydroxy-3,4,6-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 (2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).