1,3-dihydroxypropan-2-yl hydrogen phosphate

C3H8O6P- — CID 66557594

IUPAC1,3-dihydroxypropan-2-yl hydrogen phosphate
SMILESO=P([O-])(O)OC(CO)CO
InChIInChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-1
InChIKeyDHCLVCXQIBBOPH-UHFFFAOYSA-M
MW171.06 g/mol
LogP-2.18
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl hydrogen phosphate

1,3-dihydroxypropan-2-yl hydrogen phosphate (PubChem CID 66557594) has the molecular formula C3H8O6P- and a molecular weight of 171.06 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl hydrogen phosphate
PubChem CID66557594
Molecular FormulaC3H8O6P-
Molecular Weight171.06 g/mol
Exact Mass171.01
IUPAC Name1,3-dihydroxypropan-2-yl hydrogen phosphate
SMILESO=P([O-])(O)OC(CO)CO
InChIInChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-1
InChIKeyDHCLVCXQIBBOPH-UHFFFAOYSA-M
XLogP-2.18
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.06
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
2,6-dimethylheptan-4-yl hydrogen phosphate
CID 21117595
barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
CID 133108684
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
CID 175259848
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
[1-hydroxy-3-(2-oxochromen-6-yl)oxypropan-2-yl] hydrogen phosphate
CID 100984117
[(2R)-1,5-dihydroxypentan-2-yl] dihydrogen phosphate
CID 11820087
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl hydrogen phosphate?
The IUPAC name of 1,3-dihydroxypropan-2-yl hydrogen phosphate (CID 66557594) is 1,3-dihydroxypropan-2-yl hydrogen phosphate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl hydrogen phosphate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl hydrogen phosphate is O=P([O-])(O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl hydrogen phosphate?
The InChIKey is DHCLVCXQIBBOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-1.
What are the key properties of 1,3-dihydroxypropan-2-yl hydrogen phosphate?
1,3-dihydroxypropan-2-yl hydrogen phosphate has a molecular weight of 171.06 g/mol, XLogP of -2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl hydrogen phosphate is sourced from PubChem (CID 66557594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).