[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate

C5H13O7P — CID 91528277

IUPAC[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
SMILES[2H]C[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/i1D
InChIKeyXMWHRVNVKDKBRG-IYAWRTBQSA-N
MW217.13 g/mol
LogP-1.80
Rot. Bonds6

About [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate

[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate (PubChem CID 91528277) has the molecular formula C5H13O7P and a molecular weight of 217.13 g/mol. Its IUPAC name is [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
PubChem CID91528277
Molecular FormulaC5H13O7P
Molecular Weight217.13 g/mol
Exact Mass217.05
IUPAC Name[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate
SMILES[2H]C[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/i1D
InChIKeyXMWHRVNVKDKBRG-IYAWRTBQSA-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 ≤ 500217.13
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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Related Compounds

[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
CID 71750334
(2S,3R)-2-(deuteriomethyl)butane-1,2,3,4-tetrol
CID 87921477
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
CID 146425126
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
CID 157472776
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
CID 130248101
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
CID 141011035
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate (CID 91528277) is [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate is [2H]C[C@](O)(CO)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate?
The InChIKey is XMWHRVNVKDKBRG-IYAWRTBQSA-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/i1D.
What are the key properties of [(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate?
[(2R,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate has a molecular weight of 217.13 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,3S)-3-(deuteriomethyl)-2,3,4-trihydroxybutyl] dihydrogen phosphate is sourced from PubChem (CID 91528277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).