(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate

C8H18O14P2 — CID 162052585

IUPAC(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
SMILESO=CC(O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H11O8P.C3H7O6P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;4-1-3(5)2-9-10(6,7)8/h1,3-5,7-9H,2H2,(H2,10,11,12);1,3,5H,2H2,(H2,6,7,8)/t3-,4+,5+;/m0./s1
InChIKeyYYSXKIPBCSYGOI-UJPDDDSFSA-N
MW400.17 g/mol
LogP-3.97
Rot. Bonds10

About (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate

(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate (PubChem CID 162052585) has the molecular formula C8H18O14P2 and a molecular weight of 400.17 g/mol. Its IUPAC name is (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate.

Molecular Properties

Compound Name(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
PubChem CID162052585
Molecular FormulaC8H18O14P2
Molecular Weight400.17 g/mol
Exact Mass400.02
IUPAC Name(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
SMILESO=CC(O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H11O8P.C3H7O6P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;4-1-3(5)2-9-10(6,7)8/h1,3-5,7-9H,2H2,(H2,10,11,12);1,3,5H,2H2,(H2,6,7,8)/t3-,4+,5+;/m0./s1
InChIKeyYYSXKIPBCSYGOI-UJPDDDSFSA-N
XLogP-3.97
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.17
LogP ≤ 5-3.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate with MolForge

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Related Compounds

[(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
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
CID 156594754
CID 156594754
CID 131881916
CID 131881916
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate?
The IUPAC name of (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate (CID 162052585) is (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate.
What is the SMILES notation for (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate?
The canonical SMILES for (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate is O=CC(O)COP(=O)(O)O.O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate?
The InChIKey is YYSXKIPBCSYGOI-UJPDDDSFSA-N. The full InChI is InChI=1S/C5H11O8P.C3H7O6P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;4-1-3(5)2-9-10(6,7)8/h1,3-5,7-9H,2H2,(H2,10,11,12);1,3,5H,2H2,(H2,6,7,8)/t3-,4+,5+;/m0./s1.
What are the key properties of (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate?
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate has a molecular weight of 400.17 g/mol, XLogP of -3.97, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate is sourced from PubChem (CID 162052585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).