tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate

C6H12Na4O13P2 — CID 146014410

IUPACtetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
SMILESO.O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H14O12P2.4Na.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;;1H2/q;4*+1;/p-4/t3-,5-,6-;;;;;/m1...../s1
InChIKeyANBGXKIZMQQKLB-JIDLYLTPSA-J
MW446.06 g/mol
LogP-18.48
Rot. Bonds9

About tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate

tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate (PubChem CID 146014410) has the molecular formula C6H12Na4O13P2 and a molecular weight of 446.06 g/mol. Its IUPAC name is tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate.

Molecular Properties

Compound Nametetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
PubChem CID146014410
Molecular FormulaC6H12Na4O13P2
Molecular Weight446.06 g/mol
Exact Mass445.93
IUPAC Nametetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
SMILESO.O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H14O12P2.4Na.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;;1H2/q;4*+1;/p-4/t3-,5-,6-;;;;;/m1...../s1
InChIKeyANBGXKIZMQQKLB-JIDLYLTPSA-J
XLogP-18.48
TPSA254.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 5-18.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 135056618
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
CID 135070166
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate?
The IUPAC name of tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate (CID 146014410) is tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate.
What is the SMILES notation for tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate?
The canonical SMILES for tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate is O.O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate?
The InChIKey is ANBGXKIZMQQKLB-JIDLYLTPSA-J. The full InChI is InChI=1S/C6H14O12P2.4Na.H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;;1H2/q;4*+1;/p-4/t3-,5-,6-;;;;;/m1...../s1.
What are the key properties of tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate?
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate has a molecular weight of 446.06 g/mol, XLogP of -18.48, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate is sourced from PubChem (CID 146014410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).