[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate

C4H11O8P — CID 174690101

IUPAC[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C4H11O8P/c5-1-2(6)3(7)4(8)12-13(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4?/m0/s1
InChIKeyYZXAJXHTEVZWPS-LPGMDIISSA-N
MW218.10 g/mol
LogP-2.87
Rot. Bonds5

About [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate

[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate (PubChem CID 174690101) has the molecular formula C4H11O8P and a molecular weight of 218.10 g/mol. Its IUPAC name is [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
PubChem CID174690101
Molecular FormulaC4H11O8P
Molecular Weight218.10 g/mol
Exact Mass218.02
IUPAC Name[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C4H11O8P/c5-1-2(6)3(7)4(8)12-13(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4?/m0/s1
InChIKeyYZXAJXHTEVZWPS-LPGMDIISSA-N
XLogP-2.87
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.10
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
CID 141060284
[(3R,4R,5R)-4,5,6-trihydroxy-2-sulfanylidenehexan-3-yl] dihydrogen phosphate
CID 118130816
(1,3,4,5,6,7,8-heptahydroxy-2-oxooctyl) dihydrogen phosphate
CID 57055187
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
(2R,3S)-pentane-1,2,3,4-tetrol;phosphoric acid
CID 159509366
pentane-1,2,3,4-tetrol;phosphoric acid
CID 174620761
[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate?
The IUPAC name of [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate (CID 174690101) is [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate is O=P(O)(O)OC(O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate?
The InChIKey is YZXAJXHTEVZWPS-LPGMDIISSA-N. The full InChI is InChI=1S/C4H11O8P/c5-1-2(6)3(7)4(8)12-13(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4?/m0/s1.
What are the key properties of [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate?
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate has a molecular weight of 218.10 g/mol, XLogP of -2.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate is sourced from PubChem (CID 174690101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).