[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate

C5H13O7P — CID 71750334

IUPAC[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])C(O)(CO)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5?/m1/s1/i1D3
InChIKeyXMWHRVNVKDKBRG-QLAZMRLXSA-N
MW219.14 g/mol
LogP-1.80
Rot. Bonds6

About [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate

[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 71750334) has the molecular formula C5H13O7P and a molecular weight of 219.14 g/mol. Its IUPAC name is [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID71750334
Molecular FormulaC5H13O7P
Molecular Weight219.14 g/mol
Exact Mass219.06
IUPAC Name[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])C(O)(CO)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5?/m1/s1/i1D3
InChIKeyXMWHRVNVKDKBRG-QLAZMRLXSA-N
XLogP-1.80
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate (CID 71750334) is [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate is [2H]C([2H])([2H])C(O)(CO)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is XMWHRVNVKDKBRG-QLAZMRLXSA-N. The full InChI is InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5?/m1/s1/i1D3.
What are the key properties of [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate?
[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 219.14 g/mol, XLogP of -1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 71750334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).