tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate

C7H12Na4O12P2 — CID 16744196

IUPACtetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H16O12P2.4Na/c1-17-6-3(9)2(8)5(18-20(11,12)13)4(10)7(6)19-21(14,15)16;;;;/h2-10H,1H3,(H2,11,12,13)(H2,14,15,16);;;;/q;4*+1/p-4/t2-,3+,4+,5-,6-,7-;;;;/m1..../s1
InChIKeyRCRJVTFOFATZSN-JWEWXHIVSA-J
MW442.07 g/mol
LogP-17.46
Rot. Bonds5

About tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate

tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate (PubChem CID 16744196) has the molecular formula C7H12Na4O12P2 and a molecular weight of 442.07 g/mol. Its IUPAC name is tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Nametetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
PubChem CID16744196
Molecular FormulaC7H12Na4O12P2
Molecular Weight442.07 g/mol
Exact Mass441.94
IUPAC Nametetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H16O12P2.4Na/c1-17-6-3(9)2(8)5(18-20(11,12)13)4(10)7(6)19-21(14,15)16;;;;/h2-10H,1H3,(H2,11,12,13)(H2,14,15,16);;;;/q;4*+1/p-4/t2-,3+,4+,5-,6-,7-;;;;/m1..../s1
InChIKeyRCRJVTFOFATZSN-JWEWXHIVSA-J
XLogP-17.46
TPSA214.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.07
LogP ≤ 5-17.46
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

[(1R,2S,3R,4S,5R,6R)-2,4-dihydroxy-5-methoxy-3,6-diphosphonatooxycyclohexyl] phosphate
CID 23249298
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
[(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
[(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
[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 tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate?
The IUPAC name of tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate (CID 16744196) is tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate?
The canonical SMILES for tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate is CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate?
The InChIKey is RCRJVTFOFATZSN-JWEWXHIVSA-J. The full InChI is InChI=1S/C7H16O12P2.4Na/c1-17-6-3(9)2(8)5(18-20(11,12)13)4(10)7(6)19-21(14,15)16;;;;/h2-10H,1H3,(H2,11,12,13)(H2,14,15,16);;;;/q;4*+1/p-4/t2-,3+,4+,5-,6-,7-;;;;/m1..../s1.
What are the key properties of tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate?
tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate has a molecular weight of 442.07 g/mol, XLogP of -17.46, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4-methoxy-5-phosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 16744196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).