ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate

C5H20O12P2 — CID 173279617

IUPACethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
SMILESCC(COP(=O)(O)O)OP(=O)(O)O.O.O.OCCO
InChIInChI=1S/C3H10O8P2.C2H6O2.2H2O/c1-3(11-13(7,8)9)2-10-12(4,5)6;3-1-2-4;;/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9);3-4H,1-2H2;2*1H2
InChIKeyCRSRUNVPZCXIAA-UHFFFAOYSA-N
MW334.15 g/mol
LogP-3.08
Rot. Bonds6

About ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate

ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate (PubChem CID 173279617) has the molecular formula C5H20O12P2 and a molecular weight of 334.15 g/mol. Its IUPAC name is ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate.

Molecular Properties

Compound Nameethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
PubChem CID173279617
Molecular FormulaC5H20O12P2
Molecular Weight334.15 g/mol
Exact Mass334.04
IUPAC Nameethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
SMILESCC(COP(=O)(O)O)OP(=O)(O)O.O.O.OCCO
InChIInChI=1S/C3H10O8P2.C2H6O2.2H2O/c1-3(11-13(7,8)9)2-10-12(4,5)6;3-1-2-4;;/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9);3-4H,1-2H2;2*1H2
InChIKeyCRSRUNVPZCXIAA-UHFFFAOYSA-N
XLogP-3.08
TPSA236.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.15
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
[(2S)-2-amino-3-hydroxy-1-(1-phosphonooxypropan-2-yloxy)propyl] dihydrogen phosphate
CID 87393486
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate
CID 139834702
2-phenoxypropyl dihydrogen phosphate
CID 21023142

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate?
The IUPAC name of ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate (CID 173279617) is ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate.
What is the SMILES notation for ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate?
The canonical SMILES for ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate is CC(COP(=O)(O)O)OP(=O)(O)O.O.O.OCCO.
What is the InChIKey of ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate?
The InChIKey is CRSRUNVPZCXIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O8P2.C2H6O2.2H2O/c1-3(11-13(7,8)9)2-10-12(4,5)6;3-1-2-4;;/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9);3-4H,1-2H2;2*1H2.
What are the key properties of ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate?
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate has a molecular weight of 334.15 g/mol, XLogP of -3.08, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate is sourced from PubChem (CID 173279617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).