[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate

C5H12O12P2 — CID 171125487

IUPAC[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
SMILESO=C(COP(=O)(O)OO)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H12O12P2/c6-3(1-15-18(10,11)12)5(8)4(7)2-16-19(13,14)17-9/h3,5-6,8-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1
InChIKeySYVZMSOTSOUKBX-WUJLRWPWSA-N
MW326.09 g/mol
LogP-2.01
Rot. Bonds9

About [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate

[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate (PubChem CID 171125487) has the molecular formula C5H12O12P2 and a molecular weight of 326.09 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
PubChem CID171125487
Molecular FormulaC5H12O12P2
Molecular Weight326.09 g/mol
Exact Mass325.98
IUPAC Name[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
SMILESO=C(COP(=O)(O)OO)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H12O12P2/c6-3(1-15-18(10,11)12)5(8)4(7)2-16-19(13,14)17-9/h3,5-6,8-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1
InChIKeySYVZMSOTSOUKBX-WUJLRWPWSA-N
XLogP-2.01
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.09
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate (CID 171125487) is [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate is O=C(COP(=O)(O)OO)[C@@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate?
The InChIKey is SYVZMSOTSOUKBX-WUJLRWPWSA-N. The full InChI is InChI=1S/C5H12O12P2/c6-3(1-15-18(10,11)12)5(8)4(7)2-16-19(13,14)17-9/h3,5-6,8-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,5+/m1/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate?
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate has a molecular weight of 326.09 g/mol, XLogP of -2.01, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate is sourced from PubChem (CID 171125487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).