[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate

C8H18O14P2 — CID 135053948

IUPAC[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)C(O)C(O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H18O14P2/c9-3(1-21-23(15,16)17)5(11)7(13)8(14)6(12)4(10)2-22-24(18,19)20/h3,5-9,11-14H,1-2H2,(H2,15,16,17)(H2,18,19,20)/t3-,5-,6?,7-,8?/m1/s1
InChIKeyFQNLKWXILWAYPZ-GUQZEMQMSA-N
MW400.17 g/mol
LogP-4.42
Rot. Bonds11

About [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate

[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate (PubChem CID 135053948) has the molecular formula C8H18O14P2 and a molecular weight of 400.17 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
PubChem CID135053948
Molecular FormulaC8H18O14P2
Molecular Weight400.17 g/mol
Exact Mass400.02
IUPAC Name[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)C(O)C(O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H18O14P2/c9-3(1-21-23(15,16)17)5(11)7(13)8(14)6(12)4(10)2-22-24(18,19)20/h3,5-9,11-14H,1-2H2,(H2,15,16,17)(H2,18,19,20)/t3-,5-,6?,7-,8?/m1/s1
InChIKeyFQNLKWXILWAYPZ-GUQZEMQMSA-N
XLogP-4.42
TPSA251.74 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.17
LogP ≤ 5-4.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
CID 118659700
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate (CID 135053948) is [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate is O=C(COP(=O)(O)O)C(O)C(O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate?
The InChIKey is FQNLKWXILWAYPZ-GUQZEMQMSA-N. The full InChI is InChI=1S/C8H18O14P2/c9-3(1-21-23(15,16)17)5(11)7(13)8(14)6(12)4(10)2-22-24(18,19)20/h3,5-9,11-14H,1-2H2,(H2,15,16,17)(H2,18,19,20)/t3-,5-,6?,7-,8?/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate?
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate has a molecular weight of 400.17 g/mol, XLogP of -4.42, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate is sourced from PubChem (CID 135053948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).