[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate

C9H19O11P — CID 3384528

IUPAC[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)
InChIKeyPLJAVYDLNJODGD-UHFFFAOYSA-N
MW334.21 g/mol
LogP-3.73
Rot. Bonds7

About [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate

[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate (PubChem CID 3384528) has the molecular formula C9H19O11P and a molecular weight of 334.21 g/mol. Its IUPAC name is [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
PubChem CID3384528
Molecular FormulaC9H19O11P
Molecular Weight334.21 g/mol
Exact Mass334.07
IUPAC Name[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)
InChIKeyPLJAVYDLNJODGD-UHFFFAOYSA-N
XLogP-3.73
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.21
LogP ≤ 5-3.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163532338
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate
CID 54671881
[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 101277416
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91851502
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1,3-dihydroxypropan-2-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101255054
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
(2R)-3-phosphonatooxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 53262383
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate (CID 3384528) is [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate?
The InChIKey is PLJAVYDLNJODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17).
What are the key properties of [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate?
[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate has a molecular weight of 334.21 g/mol, XLogP of -3.73, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate is sourced from PubChem (CID 3384528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).