(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid

C3H10O11P2 — CID 141324558

IUPAC(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid
SMILESO=CC(O)C(O)OP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C3H7O7P.H3O4P/c4-1-2(5)3(6)10-11(7,8)9;1-5(2,3)4/h1-3,5-6H,(H2,7,8,9);(H3,1,2,3,4)
InChIKeyHIYYMVFQQMPEMU-UHFFFAOYSA-N
MW284.05 g/mol
LogP-2.95
Rot. Bonds4

About (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid

(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid (PubChem CID 141324558) has the molecular formula C3H10O11P2 and a molecular weight of 284.05 g/mol. Its IUPAC name is (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid
PubChem CID141324558
Molecular FormulaC3H10O11P2
Molecular Weight284.05 g/mol
Exact Mass283.97
IUPAC Name(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid
SMILESO=CC(O)C(O)OP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C3H7O7P.H3O4P/c4-1-2(5)3(6)10-11(7,8)9;1-5(2,3)4/h1-3,5-6H,(H2,7,8,9);(H3,1,2,3,4)
InChIKeyHIYYMVFQQMPEMU-UHFFFAOYSA-N
XLogP-2.95
TPSA202.05 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.05
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CID 88508016
(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
CID 141060284
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-1-phosphonooxyhexan-2-yl] dihydrogen phosphate
CID 88507801
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 87318834
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699

Frequently Asked Questions

What is the IUPAC name of (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid?
The IUPAC name of (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid (CID 141324558) is (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid?
The canonical SMILES for (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid is O=CC(O)C(O)OP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid?
The InChIKey is HIYYMVFQQMPEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O7P.H3O4P/c4-1-2(5)3(6)10-11(7,8)9;1-5(2,3)4/h1-3,5-6H,(H2,7,8,9);(H3,1,2,3,4).
What are the key properties of (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid?
(1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid has a molecular weight of 284.05 g/mol, XLogP of -2.95, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dihydroxy-3-oxopropyl) dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 141324558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).