sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate

C6H21NaO26P6 — CID 175179400

IUPACsodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate
SMILESO.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.[H-].[Na+]
InChIInChI=1S/C6H18O25P6.Na.H2O.H/c7-1-2(8)4(10)6(12,5(11)3(1)9)26-33(16,17)28-35(20,21)30-37(24,25)31-36(22,23)29-34(18,19)27-32(13,14)15;;;/h1-5,7-12H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15);;1H2;/q;+1;;-1/t1?,2-,3+,4-,5-,6?;;;/m1.../s1
InChIKeyMIRCVULAIYDCBO-AQRYRWCSSA-N
MW718.04 g/mol
LogP-7.52
Rot. Bonds12

About sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate

sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate (PubChem CID 175179400) has the molecular formula C6H21NaO26P6 and a molecular weight of 718.04 g/mol. Its IUPAC name is sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate.

Molecular Properties

Compound Namesodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate
PubChem CID175179400
Molecular FormulaC6H21NaO26P6
Molecular Weight718.04 g/mol
Exact Mass717.86
IUPAC Namesodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate
SMILESO.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.[H-].[Na+]
InChIInChI=1S/C6H18O25P6.Na.H2O.H/c7-1-2(8)4(10)6(12,5(11)3(1)9)26-33(16,17)28-35(20,21)30-37(24,25)31-36(22,23)29-34(18,19)27-32(13,14)15;;;/h1-5,7-12H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15);;1H2;/q;+1;;-1/t1?,2-,3+,4-,5-,6?;;;/m1.../s1
InChIKeyMIRCVULAIYDCBO-AQRYRWCSSA-N
XLogP-7.52
TPSA452.29 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.04
LogP ≤ 5-7.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate with MolForge

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Related Compounds

[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate
CID 57483307
[(2S,3S,5R,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate
CID 18723939
(1,2,3,4,5,6-hexahydroxycyclohexyl) dihydrogen phosphate
CID 18533331
calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride
CID 174526141
dipotassium;sodium;hydride;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174808221
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
sodium;diphosphono hydrogen phosphate;hydride;phosphono dihydrogen phosphate
CID 174910527
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate
CID 57309877
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate?
The IUPAC name of sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate (CID 175179400) is sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate.
What is the SMILES notation for sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate?
The canonical SMILES for sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate is O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.[H-].[Na+].
What is the InChIKey of sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate?
The InChIKey is MIRCVULAIYDCBO-AQRYRWCSSA-N. The full InChI is InChI=1S/C6H18O25P6.Na.H2O.H/c7-1-2(8)4(10)6(12,5(11)3(1)9)26-33(16,17)28-35(20,21)30-37(24,25)31-36(22,23)29-34(18,19)27-32(13,14)15;;;/h1-5,7-12H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15);;1H2;/q;+1;;-1/t1?,2-,3+,4-,5-,6?;;;/m1.../s1.
What are the key properties of sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate?
sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate has a molecular weight of 718.04 g/mol, XLogP of -7.52, 12 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] [hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate;hydride;hydrate is sourced from PubChem (CID 175179400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).