(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate

C7H10O10P-3 — CID 5460215

IUPAC(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
SMILESO=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1
InChIKeyPJWIPEXIFFQAQZ-PUFIMZNGSA-K
MW285.12 g/mol
LogP-5.38
Rot. Bonds8

About (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate

(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate (PubChem CID 5460215) has the molecular formula C7H10O10P-3 and a molecular weight of 285.12 g/mol. Its IUPAC name is (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate.

Molecular Properties

Compound Name(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
PubChem CID5460215
Molecular FormulaC7H10O10P-3
Molecular Weight285.12 g/mol
Exact Mass285.00
IUPAC Name(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
SMILESO=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1
InChIKeyPJWIPEXIFFQAQZ-PUFIMZNGSA-K
XLogP-5.38
TPSA190.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 5-5.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360
(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
CID 59142123

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The IUPAC name of (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate (CID 5460215) is (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate.
What is the SMILES notation for (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The canonical SMILES for (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate is O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate?
The InChIKey is PJWIPEXIFFQAQZ-PUFIMZNGSA-K. The full InChI is InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1.
What are the key properties of (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate?
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate has a molecular weight of 285.12 g/mol, XLogP of -5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate is sourced from PubChem (CID 5460215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).