1,1-dihydroxypropan-2-yl dihydrogen phosphate

C3H9O6P — CID 175328416

IUPAC1,1-dihydroxypropan-2-yl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(O)O
InChIInChI=1S/C3H9O6P/c1-2(3(4)5)9-10(6,7)8/h2-5H,1H3,(H2,6,7,8)
InChIKeyXXEJOAOTZGXRAF-UHFFFAOYSA-N
MW172.07 g/mol
LogP-1.21
Rot. Bonds3

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

1,1-dihydroxypropan-2-yl dihydrogen phosphate (PubChem CID 175328416) has the molecular formula C3H9O6P and a molecular weight of 172.07 g/mol. Its IUPAC name is 1,1-dihydroxypropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-dihydroxypropan-2-yl dihydrogen phosphate
PubChem CID175328416
Molecular FormulaC3H9O6P
Molecular Weight172.07 g/mol
Exact Mass172.01
IUPAC Name1,1-dihydroxypropan-2-yl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(O)O
InChIInChI=1S/C3H9O6P/c1-2(3(4)5)9-10(6,7)8/h2-5H,1H3,(H2,6,7,8)
InChIKeyXXEJOAOTZGXRAF-UHFFFAOYSA-N
XLogP-1.21
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.07
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
2-amino-3-phosphonooxybutanoic acid
CID 1016
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
1-hydroxyethyl dihydrogen phosphate;urea
CID 21118622
3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
CID 175461912
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
1-cyanoethyl dihydrogen phosphate
CID 18179255
3-hydroxy-2-oxo-3-phosphonooxypropanoic acid
CID 11424192
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropan-2-yl dihydrogen phosphate?
The IUPAC name of 1,1-dihydroxypropan-2-yl dihydrogen phosphate (CID 175328416) is 1,1-dihydroxypropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,1-dihydroxypropan-2-yl dihydrogen phosphate?
The canonical SMILES for 1,1-dihydroxypropan-2-yl dihydrogen phosphate is CC(OP(=O)(O)O)C(O)O.
What is the InChIKey of 1,1-dihydroxypropan-2-yl dihydrogen phosphate?
The InChIKey is XXEJOAOTZGXRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O6P/c1-2(3(4)5)9-10(6,7)8/h2-5H,1H3,(H2,6,7,8).
What are the key properties of 1,1-dihydroxypropan-2-yl dihydrogen phosphate?
1,1-dihydroxypropan-2-yl dihydrogen phosphate has a molecular weight of 172.07 g/mol, XLogP of -1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 175328416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).