[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate

C4H11O7P — CID 141011035

IUPAC[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)C(O)O
InChIInChI=1S/C4H11O7P/c5-1-3(4(6)7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)
InChIKeyBFUMIMIIAKGJHZ-UHFFFAOYSA-N
MW202.10 g/mol
LogP-1.99
Rot. Bonds5

About [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate

[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate (PubChem CID 141011035) has the molecular formula C4H11O7P and a molecular weight of 202.10 g/mol. Its IUPAC name is [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
PubChem CID141011035
Molecular FormulaC4H11O7P
Molecular Weight202.10 g/mol
Exact Mass202.02
IUPAC Name[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)C(O)O
InChIInChI=1S/C4H11O7P/c5-1-3(4(6)7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)
InChIKeyBFUMIMIIAKGJHZ-UHFFFAOYSA-N
XLogP-1.99
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.10
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
cyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 71317128
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110

Frequently Asked Questions

What is the IUPAC name of [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The IUPAC name of [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate (CID 141011035) is [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The canonical SMILES for [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)C(O)O.
What is the InChIKey of [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The InChIKey is BFUMIMIIAKGJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O7P/c5-1-3(4(6)7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10).
What are the key properties of [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate has a molecular weight of 202.10 g/mol, XLogP of -1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 141011035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).