[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate

C5H7O14P3-6 — CID 21145033

IUPAC[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate
SMILESO=C[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](CO)OP(=O)([O-])[O-]
InChIInChI=1S/C5H13O14P3/c6-1-3(17-20(8,9)10)5(19-22(14,15)16)4(2-7)18-21(11,12)13/h1,3-5,7H,2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)/p-6/t3-,4+,5-/m0/s1
InChIKeyKVYRLKJYZGMKMP-LMVFSUKVSA-H
MW384.02 g/mol
LogP-6.18
Rot. Bonds10

About [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate

[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate (PubChem CID 21145033) has the molecular formula C5H7O14P3-6 and a molecular weight of 384.02 g/mol. Its IUPAC name is [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate
PubChem CID21145033
Molecular FormulaC5H7O14P3-6
Molecular Weight384.02 g/mol
Exact Mass383.91
IUPAC Name[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate
SMILESO=C[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](CO)OP(=O)([O-])[O-]
InChIInChI=1S/C5H13O14P3/c6-1-3(17-20(8,9)10)5(19-22(14,15)16)4(2-7)18-21(11,12)13/h1,3-5,7H,2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)/p-6/t3-,4+,5-/m0/s1
InChIKeyKVYRLKJYZGMKMP-LMVFSUKVSA-H
XLogP-6.18
TPSA254.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.02
LogP ≤ 5-6.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] phosphate
CID 23421203
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
disodium;(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) phosphate;pentahydrate
CID 166603873
barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
CID 133108684
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003
disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 59924163
[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
CID 21124437
dicalcium;(1,2-dicarboxy-2-phosphonatooxyethyl) phosphate
CID 174403491

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate?
The IUPAC name of [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate (CID 21145033) is [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate.
What is the SMILES notation for [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate?
The canonical SMILES for [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate is O=C[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](CO)OP(=O)([O-])[O-].
What is the InChIKey of [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate?
The InChIKey is KVYRLKJYZGMKMP-LMVFSUKVSA-H. The full InChI is InChI=1S/C5H13O14P3/c6-1-3(17-20(8,9)10)5(19-22(14,15)16)4(2-7)18-21(11,12)13/h1,3-5,7H,2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)/p-6/t3-,4+,5-/m0/s1.
What are the key properties of [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate?
[(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate has a molecular weight of 384.02 g/mol, XLogP of -6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-1-hydroxy-5-oxo-2,4-diphosphonatooxypentan-3-yl] phosphate is sourced from PubChem (CID 21145033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).