(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate

C9H21O18P3 — CID 135309142

IUPAC(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
SMILESO=C(CO)COP(=O)(O)O.O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14O12P2.C3H7O6P/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;4-1-3(5)2-9-10(6,7)8/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);4H,1-2H2,(H2,6,7,8)
InChIKeyGLOHZXWBEVUWIO-UHFFFAOYSA-N
MW510.17 g/mol
LogP-4.49
Rot. Bonds13

About (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate

(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate (PubChem CID 135309142) has the molecular formula C9H21O18P3 and a molecular weight of 510.17 g/mol. Its IUPAC name is (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
PubChem CID135309142
Molecular FormulaC9H21O18P3
Molecular Weight510.17 g/mol
Exact Mass509.99
IUPAC Name(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
SMILESO=C(CO)COP(=O)(O)O.O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H14O12P2.C3H7O6P/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;4-1-3(5)2-9-10(6,7)8/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);4H,1-2H2,(H2,6,7,8)
InChIKeyGLOHZXWBEVUWIO-UHFFFAOYSA-N
XLogP-4.49
TPSA315.34 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.17
LogP ≤ 5-4.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
[(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
hydrogen peroxide;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 174800501
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
CID 3286786
lithium;hydride;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 175521798
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate (CID 135309142) is (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate is O=C(CO)COP(=O)(O)O.O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate?
The InChIKey is GLOHZXWBEVUWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O12P2.C3H7O6P/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;4-1-3(5)2-9-10(6,7)8/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);4H,1-2H2,(H2,6,7,8).
What are the key properties of (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate?
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate has a molecular weight of 510.17 g/mol, XLogP of -4.49, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate is sourced from PubChem (CID 135309142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).