[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate

C7H13O10P-2 — CID 134820516

IUPAC[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
SMILESO=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/p-2/t3-,5-,6-,7-/m1/s1
InChIKeyJPTRNFAYXMBCLJ-SHUUEZRQSA-L
MW288.15 g/mol
LogP-5.16
Rot. Bonds8

About [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate

[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate (PubChem CID 134820516) has the molecular formula C7H13O10P-2 and a molecular weight of 288.15 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
PubChem CID134820516
Molecular FormulaC7H13O10P-2
Molecular Weight288.15 g/mol
Exact Mass288.03
IUPAC Name[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
SMILESO=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/p-2/t3-,5-,6-,7-/m1/s1
InChIKeyJPTRNFAYXMBCLJ-SHUUEZRQSA-L
XLogP-5.16
TPSA190.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 5-5.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 135056618
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
CID 135070166
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
2,3-dioxidopropyl phosphate;tris(manganese(2+));bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 173213229
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate?
The IUPAC name of [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate (CID 134820516) is [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate.
What is the SMILES notation for [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate?
The canonical SMILES for [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate is O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate?
The InChIKey is JPTRNFAYXMBCLJ-SHUUEZRQSA-L. The full InChI is InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/p-2/t3-,5-,6-,7-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate?
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate has a molecular weight of 288.15 g/mol, XLogP of -5.16, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate is sourced from PubChem (CID 134820516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).