[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate

C5H13O7P — CID 130248101

IUPAC[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
SMILESC[C@](O)(CO)[C@@H](CO)OP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(8,3-7)4(2-6)12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
InChIKeyGXTWODPLCBKFJS-UHNVWZDZSA-N
MW216.13 g/mol
LogP-1.80
Rot. Bonds5

About [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate

[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate (PubChem CID 130248101) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
PubChem CID130248101
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
SMILESC[C@](O)(CO)[C@@H](CO)OP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-5(8,3-7)4(2-6)12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
InChIKeyGXTWODPLCBKFJS-UHNVWZDZSA-N
XLogP-1.80
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate (CID 130248101) is [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate is C[C@](O)(CO)[C@@H](CO)OP(=O)(O)O.
What is the InChIKey of [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate?
The InChIKey is GXTWODPLCBKFJS-UHNVWZDZSA-N. The full InChI is InChI=1S/C5H13O7P/c1-5(8,3-7)4(2-6)12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1.
What are the key properties of [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate?
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate has a molecular weight of 216.13 g/mol, XLogP of -1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 130248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).