1,3-dihydroxypropan-2-yl dihydrogen phosphate

C3H9O6P — CID 2526

IUPAC1,3-dihydroxypropan-2-yl dihydrogen 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)
InChIKeyDHCLVCXQIBBOPH-UHFFFAOYSA-N
MW172.07 g/mol
LogP-1.55
Rot. Bonds4

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

1,3-dihydroxypropan-2-yl dihydrogen phosphate (PubChem CID 2526) has the molecular formula C3H9O6P and a molecular weight of 172.07 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl dihydrogen phosphate
PubChem CID2526
Molecular FormulaC3H9O6P
Molecular Weight172.07 g/mol
Exact Mass172.01
IUPAC Name1,3-dihydroxypropan-2-yl dihydrogen 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)
InChIKeyDHCLVCXQIBBOPH-UHFFFAOYSA-N
XLogP-1.55
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.07
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl dihydrogen phosphate?
The IUPAC name of 1,3-dihydroxypropan-2-yl dihydrogen phosphate (CID 2526) is 1,3-dihydroxypropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl dihydrogen phosphate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl dihydrogen phosphate is O=P(O)(O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl dihydrogen phosphate?
The InChIKey is DHCLVCXQIBBOPH-UHFFFAOYSA-N. 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).
What are the key properties of 1,3-dihydroxypropan-2-yl dihydrogen phosphate?
1,3-dihydroxypropan-2-yl dihydrogen phosphate has a molecular weight of 172.07 g/mol, XLogP of -1.55, 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 is sourced from PubChem (CID 2526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).