[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate

C8H16O12P2 — CID 88511173

IUPAC[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
SMILESO=CC[C@H](OP(=O)(O)OCC(O)C=O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H16O12P2/c9-2-1-8(7(12)5-18-21(13,14)15)20-22(16,17)19-4-6(11)3-10/h2-3,6-8,11-12H,1,4-5H2,(H,16,17)(H2,13,14,15)/t6?,7-,8+/m1/s1
InChIKeyCEHIFDHYPSRZAX-VVXQKDJTSA-N
MW366.15 g/mol
LogP-1.89
Rot. Bonds12

About [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate

[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate (PubChem CID 88511173) has the molecular formula C8H16O12P2 and a molecular weight of 366.15 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
PubChem CID88511173
Molecular FormulaC8H16O12P2
Molecular Weight366.15 g/mol
Exact Mass366.01
IUPAC Name[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
SMILESO=CC[C@H](OP(=O)(O)OCC(O)C=O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H16O12P2/c9-2-1-8(7(12)5-18-21(13,14)15)20-22(16,17)19-4-6(11)3-10/h2-3,6-8,11-12H,1,4-5H2,(H,16,17)(H2,13,14,15)/t6?,7-,8+/m1/s1
InChIKeyCEHIFDHYPSRZAX-VVXQKDJTSA-N
XLogP-1.89
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
CID 156594754
CID 156594754
CID 131881916
CID 131881916

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The IUPAC name of [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate (CID 88511173) is [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate.
What is the SMILES notation for [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The canonical SMILES for [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate is O=CC[C@H](OP(=O)(O)OCC(O)C=O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
The InChIKey is CEHIFDHYPSRZAX-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H16O12P2/c9-2-1-8(7(12)5-18-21(13,14)15)20-22(16,17)19-4-6(11)3-10/h2-3,6-8,11-12H,1,4-5H2,(H,16,17)(H2,13,14,15)/t6?,7-,8+/m1/s1.
What are the key properties of [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate?
[(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate has a molecular weight of 366.15 g/mol, XLogP of -1.89, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-5-oxo-1-phosphonooxypentan-3-yl] (2-hydroxy-3-oxopropyl) hydrogen phosphate is sourced from PubChem (CID 88511173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).