calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate

C6H46CaN10O24P6 — CID 173169701

IUPACcalcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
SMILESN.N.N.N.N.N.N.N.N.N.O=P([O-])([O-])OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.[Ca+2]
InChIInChI=1S/C6H18O24P6.Ca.10H3N/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;10*1H3/q;+2;;;;;;;;;;/p-2/t1-,2-,3?,4?,5-,6+;;;;;;;;;;;/m0.........../s1
InChIKeyXHIWZPXOXOJQLK-PNMFKADHSA-L
MW868.40 g/mol
LogP-3.16
Rot. Bonds12

About calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate

calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate (PubChem CID 173169701) has the molecular formula C6H46CaN10O24P6 and a molecular weight of 868.40 g/mol. Its IUPAC name is calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate.

Molecular Properties

Compound Namecalcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
PubChem CID173169701
Molecular FormulaC6H46CaN10O24P6
Molecular Weight868.40 g/mol
Exact Mass868.07
IUPAC Namecalcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
SMILESN.N.N.N.N.N.N.N.N.N.O=P([O-])([O-])OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.[Ca+2]
InChIInChI=1S/C6H18O24P6.Ca.10H3N/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;10*1H3/q;+2;;;;;;;;;;/p-2/t1-,2-,3?,4?,5-,6+;;;;;;;;;;;/m0.........../s1
InChIKeyXHIWZPXOXOJQLK-PNMFKADHSA-L
XLogP-3.16
TPSA756.22 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.40
LogP ≤ 5-3.16
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
CID 18640740
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
CID 126963567
CID 126963567
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate
CID 58130190
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236

Frequently Asked Questions

What is the IUPAC name of calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate?
The IUPAC name of calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate (CID 173169701) is calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate.
What is the SMILES notation for calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate?
The canonical SMILES for calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate is N.N.N.N.N.N.N.N.N.N.O=P([O-])([O-])OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.[Ca+2].
What is the InChIKey of calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate?
The InChIKey is XHIWZPXOXOJQLK-PNMFKADHSA-L. The full InChI is InChI=1S/C6H18O24P6.Ca.10H3N/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;10*1H3/q;+2;;;;;;;;;;/p-2/t1-,2-,3?,4?,5-,6+;;;;;;;;;;;/m0.........../s1.
What are the key properties of calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate?
calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate has a molecular weight of 868.40 g/mol, XLogP of -3.16, 12 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate is sourced from PubChem (CID 173169701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).