[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate

C6H15O15P3 — CID 102602068

IUPAC[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
SMILES[3H][C@@]1(O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/i1T
InChIKeyMMWCIQZXVOZEGG-WNEURMOUSA-N
MW422.10 g/mol
LogP-3.48
Rot. Bonds6

About [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate

[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate (PubChem CID 102602068) has the molecular formula C6H15O15P3 and a molecular weight of 422.10 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
PubChem CID102602068
Molecular FormulaC6H15O15P3
Molecular Weight422.10 g/mol
Exact Mass421.97
IUPAC Name[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
SMILES[3H][C@@]1(O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/i1T
InChIKeyMMWCIQZXVOZEGG-WNEURMOUSA-N
XLogP-3.48
TPSA260.97 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.10
LogP ≤ 5-3.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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,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
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
(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 [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate (CID 102602068) is [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate is [3H][C@@]1(O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate?
The InChIKey is MMWCIQZXVOZEGG-WNEURMOUSA-N. The full InChI is InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/i1T.
What are the key properties of [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate?
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate has a molecular weight of 422.10 g/mol, XLogP of -3.48, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 102602068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).