hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate

C6H9Na6O15P3 — CID 11038939

IUPAChexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H15O15P3.6Na/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);;;;;;/q;6*+1/p-6/t1-,2-,3-,4+,5+,6-;;;;;;/m0....../s1
InChIKeyMLMBGBMAFNSCOW-ITJFREDMSA-H
MW551.99 g/mol
LogP-25.25
Rot. Bonds6

About hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate

hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate (PubChem CID 11038939) has the molecular formula C6H9Na6O15P3 and a molecular weight of 551.99 g/mol. Its IUPAC name is hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Namehexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
PubChem CID11038939
Molecular FormulaC6H9Na6O15P3
Molecular Weight551.99 g/mol
Exact Mass551.85
IUPAC Namehexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H15O15P3.6Na/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);;;;;;/q;6*+1/p-6/t1-,2-,3-,4+,5+,6-;;;;;;/m0....../s1
InChIKeyMLMBGBMAFNSCOW-ITJFREDMSA-H
XLogP-25.25
TPSA277.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 5-25.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate with MolForge

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Related Compounds

[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
CID 16744196
[(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[oxido-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxycyclohexyl] phosphate
CID 53262351
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
CID 23249298
[3,4-dihydroxy-2,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] phosphate
CID 75660880
tetrasodium;[2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 53394554
tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 57347477

Frequently Asked Questions

What is the IUPAC name of hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate?
The IUPAC name of hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate (CID 11038939) is hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate is O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate?
The InChIKey is MLMBGBMAFNSCOW-ITJFREDMSA-H. The full InChI is InChI=1S/C6H15O15P3.6Na/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);;;;;;/q;6*+1/p-6/t1-,2-,3-,4+,5+,6-;;;;;;/m0....../s1.
What are the key properties of hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate?
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate has a molecular weight of 551.99 g/mol, XLogP of -25.25, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 11038939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).