bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate

C6H28O24P6+2 — CID 159936380

IUPACbis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate
SMILESO.O.O.O=P(O)(O)OC1CC(O)C[C@@H](OP(=O)(O)O)C1OP(=O)(O)O.O=[P+](O)O.O=[P+](O)O.OPO
InChIInChI=1S/C6H15O13P3.2HO3P.H3O2P.3H2O/c7-3-1-4(17-20(8,9)10)6(19-22(14,15)16)5(2-3)18-21(11,12)13;2*1-4(2)3;1-3-2;;;/h3-7H,1-2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);2*(H-,1,2,3);1-3H;3*1H2/p+2/t3?,4-,5?,6?;;;;;;/m1....../s1
InChIKeyTZKVVSMIWXOJJK-WOFHGTOUSA-P
MW670.11 g/mol
LogP-5.16
Rot. Bonds6

About bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate

bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate (PubChem CID 159936380) has the molecular formula C6H28O24P6+2 and a molecular weight of 670.11 g/mol. Its IUPAC name is bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate.

Molecular Properties

Compound Namebis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate
PubChem CID159936380
Molecular FormulaC6H28O24P6+2
Molecular Weight670.11 g/mol
Exact Mass669.94
IUPAC Namebis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate
SMILESO.O.O.O=P(O)(O)OC1CC(O)C[C@@H](OP(=O)(O)O)C1OP(=O)(O)O.O=[P+](O)O.O=[P+](O)O.OPO
InChIInChI=1S/C6H15O13P3.2HO3P.H3O2P.3H2O/c7-3-1-4(17-20(8,9)10)6(19-22(14,15)16)5(2-3)18-21(11,12)13;2*1-4(2)3;1-3-2;;;/h3-7H,1-2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);2*(H-,1,2,3);1-3H;3*1H2/p+2/t3?,4-,5?,6?;;;;;;/m1....../s1
InChIKeyTZKVVSMIWXOJJK-WOFHGTOUSA-P
XLogP-5.16
TPSA470.53 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 5-5.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate 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

(2-amino-4-hydroxycyclopentyl) dihydrogen phosphate
CID 45098875
[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
CID 141242821
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1S,2S,4S,6S)-2,4-dihydroxy-6-(2-hydroxyethoxy)cyclohexyl] dihydrogen phosphate
CID 15265948
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
CID 10578655
(2-hydroxycyclopentyl) dihydrogen phosphate
CID 74986939
[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 91026686
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153

Frequently Asked Questions

What is the IUPAC name of bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate?
The IUPAC name of bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate (CID 159936380) is bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate.
What is the SMILES notation for bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate?
The canonical SMILES for bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate is O.O.O.O=P(O)(O)OC1CC(O)C[C@@H](OP(=O)(O)O)C1OP(=O)(O)O.O=[P+](O)O.O=[P+](O)O.OPO.
What is the InChIKey of bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate?
The InChIKey is TZKVVSMIWXOJJK-WOFHGTOUSA-P. The full InChI is InChI=1S/C6H15O13P3.2HO3P.H3O2P.3H2O/c7-3-1-4(17-20(8,9)10)6(19-22(14,15)16)5(2-3)18-21(11,12)13;2*1-4(2)3;1-3-2;;;/h3-7H,1-2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16);2*(H-,1,2,3);1-3H;3*1H2/p+2/t3?,4-,5?,6?;;;;;;/m1....../s1.
What are the key properties of bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate?
bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate has a molecular weight of 670.11 g/mol, XLogP of -5.16, 6 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihydroxy(oxo)phosphanium);[(1R)-5-hydroxy-2,3-diphosphonooxycyclohexyl] dihydrogen phosphate;phosphonous acid;trihydrate is sourced from PubChem (CID 159936380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).