1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate

C3H11O7P — CID 87339506

IUPAC1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
SMILESO.O=P(O)(O)OC(CO)CO
InChIInChI=1S/C3H9O6P.H2O/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);1H2
InChIKeyZXYBTJLGVCMFFL-UHFFFAOYSA-N
MW190.09 g/mol
LogP-2.38
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate

1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate (PubChem CID 87339506) has the molecular formula C3H11O7P and a molecular weight of 190.09 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
PubChem CID87339506
Molecular FormulaC3H11O7P
Molecular Weight190.09 g/mol
Exact Mass190.02
IUPAC Name1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
SMILESO.O=P(O)(O)OC(CO)CO
InChIInChI=1S/C3H9O6P.H2O/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);1H2
InChIKeyZXYBTJLGVCMFFL-UHFFFAOYSA-N
XLogP-2.38
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
[(2R)-1,5-dihydroxypentan-2-yl] dihydrogen phosphate
CID 11820087
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
heptan-4-yl dihydrogen phosphate
CID 18763997
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate?
The IUPAC name of 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate (CID 87339506) is 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate is O.O=P(O)(O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate?
The InChIKey is ZXYBTJLGVCMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O6P.H2O/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);1H2.
What are the key properties of 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate?
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate has a molecular weight of 190.09 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate is sourced from PubChem (CID 87339506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).