[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate

C7H15O8P — CID 102452330

IUPAC[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
SMILESCCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C7H15O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h5-7,9-11H,2-3H2,1H3,(H2,12,13,14)/t5-,6-,7-/m1/s1
InChIKeyDZXYOEIXDLKXMH-FSDSQADBSA-N
MW258.16 g/mol
LogP-1.84
Rot. Bonds7

About [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate (PubChem CID 102452330) has the molecular formula C7H15O8P and a molecular weight of 258.16 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
PubChem CID102452330
Molecular FormulaC7H15O8P
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
SMILESCCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C7H15O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h5-7,9-11H,2-3H2,1H3,(H2,12,13,14)/t5-,6-,7-/m1/s1
InChIKeyDZXYOEIXDLKXMH-FSDSQADBSA-N
XLogP-1.84
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
CID 3286786
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate (CID 102452330) is [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate is CCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate?
The InChIKey is DZXYOEIXDLKXMH-FSDSQADBSA-N. The full InChI is InChI=1S/C7H15O8P/c1-2-4(8)6(10)7(11)5(9)3-15-16(12,13)14/h5-7,9-11H,2-3H2,1H3,(H2,12,13,14)/t5-,6-,7-/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate?
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate has a molecular weight of 258.16 g/mol, XLogP of -1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate is sourced from PubChem (CID 102452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).