[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate

C5H13O7P — CID 54421134

IUPAC[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
SMILESCOC[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-11-2-4(6)5(7)3-12-13(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t4-,5+/m0/s1
InChIKeyWAWLGNIKKYSHGW-CRCLSJGQSA-N
MW216.13 g/mol
LogP-1.54
Rot. Bonds6

About [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate

[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate (PubChem CID 54421134) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
PubChem CID54421134
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
SMILESCOC[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C5H13O7P/c1-11-2-4(6)5(7)3-12-13(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t4-,5+/m0/s1
InChIKeyWAWLGNIKKYSHGW-CRCLSJGQSA-N
XLogP-1.54
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3R)-2,3-dihydroxy-4-methylpent-4-enyl] dihydrogen phosphate
CID 88886753
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
phosphoric acid;(2,3,6,6-tetrahydroxy-5-oxohexyl) dihydrogen phosphate
CID 87275384
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate
CID 10681714
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate (CID 54421134) is [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate is COC[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate?
The InChIKey is WAWLGNIKKYSHGW-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H13O7P/c1-11-2-4(6)5(7)3-12-13(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t4-,5+/m0/s1.
What are the key properties of [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate?
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate has a molecular weight of 216.13 g/mol, XLogP of -1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate is sourced from PubChem (CID 54421134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).