phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate

C6H14O14P2 — CID 88507954

IUPACphosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
SMILESO=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(O)OP(=O)(O)O
InChIInChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11H,(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5?/m1/s1
InChIKeyGNQKKCWZJCCYGN-VGASXLIASA-N
MW372.11 g/mol
LogP-4.51
Rot. Bonds8

About phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate

phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate (PubChem CID 88507954) has the molecular formula C6H14O14P2 and a molecular weight of 372.11 g/mol. Its IUPAC name is phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate.

Molecular Properties

Compound Namephosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
PubChem CID88507954
Molecular FormulaC6H14O14P2
Molecular Weight372.11 g/mol
Exact Mass371.99
IUPAC Namephosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
SMILESO=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(O)OP(=O)(O)O
InChIInChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11H,(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5?/m1/s1
InChIKeyGNQKKCWZJCCYGN-VGASXLIASA-N
XLogP-4.51
TPSA251.74 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.11
LogP ≤ 5-4.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
phosphono (2R,3S,4R,5R)-6-amino-2,3,4,5-tetrahydroxyhexanoate
CID 87093612
[hydroxy-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxo-6-phosphonooxyhexan-3-yl]oxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87961850
phosphono 2,2-dihydroxyacetate
CID 18352457
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy-phosphonooxyphosphoryl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87521416
(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
CID 141060284
disodium;[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoyl] phosphate
CID 154703741
phosphono 2-amino-3-hydroxybutanoate
CID 23421193
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
phosphono (2S)-2-(methoxyamino)propanoate
CID 21349700

Frequently Asked Questions

What is the IUPAC name of phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate?
The IUPAC name of phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate (CID 88507954) is phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate.
What is the SMILES notation for phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate?
The canonical SMILES for phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate is O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(O)OP(=O)(O)O.
What is the InChIKey of phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate?
The InChIKey is GNQKKCWZJCCYGN-VGASXLIASA-N. The full InChI is InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11H,(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5?/m1/s1.
What are the key properties of phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate?
phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate has a molecular weight of 372.11 g/mol, XLogP of -4.51, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate is sourced from PubChem (CID 88507954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).