2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid

C5H19O13P3 — CID 172758771

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C5H12O4.H4O5P2.H3O4P/c6-1-5(2-7,3-8)4-9;1-6(2)5-7(3)4;1-5(2,3)4/h6-9H,1-4H2;1-4H;(H3,1,2,3,4)
InChIKeyLJWSXDDJNHPYET-UHFFFAOYSA-N
MW380.12 g/mol
LogP-3.56
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid

2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid (PubChem CID 172758771) has the molecular formula C5H19O13P3 and a molecular weight of 380.12 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid
PubChem CID172758771
Molecular FormulaC5H19O13P3
Molecular Weight380.12 g/mol
Exact Mass380.00
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C5H12O4.H4O5P2.H3O4P/c6-1-5(2-7,3-8)4-9;1-6(2)5-7(3)4;1-5(2,3)4/h6-9H,1-4H2;1-4H;(H3,1,2,3,4)
InChIKeyLJWSXDDJNHPYET-UHFFFAOYSA-N
XLogP-3.56
TPSA248.83 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.12
LogP ≤ 5-3.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;dichlorophosphanyl dihydrogen phosphite
CID 158379959
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
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CID 162253126
CID 162253126
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)propane-1,3-diol;dimethyl phosphono phosphate
CID 87840038
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CID 158756966
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;phosphorous acid
CID 88505588
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
2,2-bis(hydroxymethyl)propane-1,3-diol;dimethoxymethane
CID 158716862

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid (CID 172758771) is 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid is O=P(O)(O)O.OCC(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid?
The InChIKey is LJWSXDDJNHPYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.H4O5P2.H3O4P/c6-1-5(2-7,3-8)4-9;1-6(2)5-7(3)4;1-5(2,3)4/h6-9H,1-4H2;1-4H;(H3,1,2,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid has a molecular weight of 380.12 g/mol, XLogP of -3.56, 6 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphoric acid is sourced from PubChem (CID 172758771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).