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Sedoheptulose 7-phosphate

Athanor · official

C7H15O10P · 290.16 g/mol

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

Also called S7P, sedoheptulose-7-phosphate, transketolase product

CarbohydratesMetabolites
Open in Athanor
The structure of Sedoheptulose 7-phosphate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] dihydrogen phosphate
Synonyms
S7P, sedoheptulose-7-phosphate, transketolase product
+ 37 more

heptulose-7-phosphate, D-altro-hept-2-ulose 7-phosphate, Sedoheptulose, 7-phosphate, altro-Heptulose 7-phosphate, D-altro-Heptulose 7-phosphate, CHEBI:15721, D-altro-2-heptulose, 7-(dihydrogen phosphate), [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] dihydrogen phosphate, ((2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl) dihydrogen phosphate, RefChem:931569, GlyTouCan:G49617BN, G49617BN, D-Sedoheptulose 7-phosphate, 7-O-phosphono-D-altro-hept-2-ulose, sedoheptulose-7-P, D-Sedoheptulose-7-P, I22, Glucosamine Impurity 33, SCHEMBL50332, 7-O-Phosphonatohept-2-ulose, orb1987512, C7H15O10P, DTXSID40949343, JDTUMPKOJBQPKX-GBNDHIKLSA-N, D-Sedoheptulose 7-phosphate lithium, MSK160176, AKOS040744214, D-Altro-heptulose 7-phosphate lithium, MS07457, MS139007, PD193137, HY-113206, CS-0059315, C05382, T19268, Q3040325, Sedoheptulose, 7-(dihydrogen phosphate) (6CI,7CI,8CI)

Molecular formula
C7H15O10P
Empirical formula
C7H15O10P
Molecular weight
290.16 g/mol
Exact mass
290.04028
CAS number
2646-35-7
PubChem CID
165007
Canonical SMILES
C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O
Isomeric SMILES
C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
InChIKey
JDTUMPKOJBQPKX-GBNDHIKLSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
18
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.86
H-bond donors
7
H-bond acceptors
8 computed here · PubChem 10
Rotatable bonds
8
TPSA (Ų)
185
Formal charge
0
XLogP3
-5 PubChem
Complexity
313 PubChem
Stereocenters
4 definedCIP: C5: R · C7: R · C9: S · C11: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C28.98%
  • H5.21%
  • O55.14%
  • P10.67%

Isotope pattern

100%290.0408.1%291.0442.3%292.045293.048

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-3.9 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.35 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 290.16
  • log P ≤ 5 (Crippen): -3.9
  • H-bond donors ≤ 5: 7
  • H-bond acceptors ≤ 10: 8

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Quality Control Solutions (QCS Standards), InvivoChem, Smolecule.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.